logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PEPTECH-ZINC02567256

 MMsINC code: MMs02616681
Type: Neutral
Formula: C32H25NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1c2c(cc3c1cccc3)cccc2)C(
O)=O
InChI:   InChI=1/C32H25NO4/c34-31(35)30(18-28-22-11-3-1-9-20(22)17-21-10-2-4-12-23(21)28)33-32(36)37-19-29-26-15-7-5-13-24(26)25-14-6-8-16-27(25)29/h1-17,29-30H,18-19H2,(H,33,36)(H,34,35)/t30-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=133.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.555 g/mol  logS: -9.67361  SlogP: 6.52737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192708  Sterimol/B1: 2.50286  Sterimol/B2: 5.13385  Sterimol/B3: 6.6335
  Sterimol/B4: 9.43211  Sterimol/L: 17.2128 
 
 Surface and Volume Properties
  Accessible surface: 779.187  Positive charged surface: 404.747  Negative charged surface: 348.735  Volume: 468
  Hydrophobic surface: 663.64  Hydrophilic surface: 115.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02616682
PEPTECH-ZINC02567256