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CHEMBLOCK-ZINC01064510

 MMsINC code: MMs00512381
Type: Neutral
Formula: C24H19ClN2O3
SMILES:   Clc1ccc(cc1)C1N(C(=O)C(Nc2ccccc2)=C1CC(O)=O)c1ccccc1
InChI:   InChI=1/C24H19ClN2O3/c25-17-13-11-16(12-14-17)23-20(15-21(28)29)22(26-18-7-3-1-4-8-18)24(30)27(23)19-9-5-2-6-10-19/h1-14,23,26H,15H2,(H,28,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.88 g/mol  logS: -6.18153  SlogP: 5.3643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107296  Sterimol/B1: 3.25988  Sterimol/B2: 4.52882  Sterimol/B3: 5.83225
  Sterimol/B4: 7.68476  Sterimol/L: 16.3271 
 
 Surface and Volume Properties
  Accessible surface: 654.98  Positive charged surface: 344.145  Negative charged surface: 310.835  Volume: 386
  Hydrophobic surface: 551.218  Hydrophilic surface: 103.762
 
 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: 1
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Ions/Tautomers related molecules


MMs00512382
CHEMBLOCK-ZINC01064510