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CHEMDIV-ZINC04920543

MMsINC code: MMs00967585

Type: Ionized
Formula: C21H20ClN2O3-
SMILES:   Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)N(CC)c2cc(C)c(cc2)C)cc1
InChI:   InChI=1/C21H21ClN2O3/c1-4-24(15-7-5-12(2)13(3)9-15)19(25)11-17-16-10-14(22)6-8-18(16)23-20(17)21(26)27/h5-10,23H,4,11H2,1-3H3,(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.3586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.855 g/mol  logS: -5.99236  SlogP: 3.39721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147003  Sterimol/B1: 2.5555  Sterimol/B2: 5.36359  Sterimol/B3: 6.14615
  Sterimol/B4: 8.488  Sterimol/L: 16.4822 
 
 Surface and Volume Properties
  Accessible surface: 629.032  Positive charged surface: 321.684  Negative charged surface: 303.423  Volume: 360
  Hydrophobic surface: 496.737  Hydrophilic surface: 132.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs00967584
CHEMDIV-ZINC04920543