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CHEMSTAR-ZINC04131792

 MMsINC code: MMs01108168
Type: Neutral
Formula: C32H20ClNO5
SMILES:   Clc1ccc(cc1)C1OC2(C3C1C(=O)N(C3=O)c1ccc(cc1)-c1ccccc1)C(=O)c
1c(cccc1)C2=O
InChI:   InChI=1/C32H20ClNO5/c33-21-14-10-20(11-15-21)27-25-26(32(39-27)28(35)23-8-4-5-9-24(23)29(32)36)31(38)34(30(25)37)22-16-12-19(13-17-22)18-6-2-1-3-7-18/h1-17,25-27H/t25-,26+,27+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.967 g/mol  logS: -9.30314  SlogP: 5.7976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062535  Sterimol/B1: 3.74049  Sterimol/B2: 5.22346  Sterimol/B3: 6.90721
  Sterimol/B4: 8.39844  Sterimol/L: 18.4891 
 
 Surface and Volume Properties
  Accessible surface: 780.749  Positive charged surface: 331.154  Negative charged surface: 438.523  Volume: 472.375
  Hydrophobic surface: 668.627  Hydrophilic surface: 112.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.