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


PEPTECH-ZINC02387016

 MMsINC code: MMs02616494
Type: Neutral
Formula: C24H21NO5
SMILES:   Oc1cc(ccc1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O
InChI:   InChI=1/C24H21NO5/c26-16-7-5-6-15(12-16)22(13-23(27)28)25-24(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22,26H,13-14H2,(H,25,29)(H,27,28)/t22-/m1/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)=67.1102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.434 g/mol  logS: -5.37635  SlogP: 4.5422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153172  Sterimol/B1: 3.45761  Sterimol/B2: 4.60492  Sterimol/B3: 6.12676
  Sterimol/B4: 6.66022  Sterimol/L: 16.5271 
 
 Surface and Volume Properties
  Accessible surface: 682.215  Positive charged surface: 390.446  Negative charged surface: 282.073  Volume: 379.5
  Hydrophobic surface: 504.007  Hydrophilic surface: 178.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02616495
PEPTECH-ZINC02387016