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


PEPTECH-ZINC02504872

 MMsINC code: MMs02616559
Type: Neutral
Formula: C29H31NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccc(cc1)C(C)(C)C)CC(O)=
O
InChI:   InChI=1/C29H31NO4/c1-29(2,3)20-14-12-19(13-15-20)16-21(17-27(31)32)30-28(33)34-18-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,21,26H,16-18H2,1-3H3,(H,30,33)(H,31,32)/t21-/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)=95.7414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.57 g/mol  logS: -7.81935  SlogP: 5.90857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861121  Sterimol/B1: 3.05672  Sterimol/B2: 3.48769  Sterimol/B3: 4.27148
  Sterimol/B4: 11.7522  Sterimol/L: 16.9495 
 
 Surface and Volume Properties
  Accessible surface: 742.261  Positive charged surface: 442.064  Negative charged surface: 291.008  Volume: 456.5
  Hydrophobic surface: 563.539  Hydrophilic surface: 178.722
 
 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


MMs02616560
PEPTECH-ZINC02504872