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CHEMBLOCK-ZINC01064510

 MMsINC code: MMs00512382
Type: Ionized
Formula: C24H18ClN2O3-
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)/p-1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.872 g/mol  logS: -6.44198  SlogP: 4.0296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108334  Sterimol/B1: 4.3125  Sterimol/B2: 4.39771  Sterimol/B3: 5.57082
  Sterimol/B4: 7.5271  Sterimol/L: 15.9687 
 
 Surface and Volume Properties
  Accessible surface: 656.677  Positive charged surface: 315.818  Negative charged surface: 340.859  Volume: 387.625
  Hydrophobic surface: 569.452  Hydrophilic surface: 87.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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
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Parent related molecule:


MMs00512381
CHEMBLOCK-ZINC01064510