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PUBCHEM-ZINC02526061

 MMsINC code: MMs02893646
Type: Ionized
Formula: C21H19ClNO2-
SMILES:   Clc1ccc2c(nc(cc2C(=O)[O-])-c2ccc(cc2)C(C)(C)C)c1C
InChI:   InChI=1/C21H20ClNO2/c1-12-17(22)10-9-15-16(20(24)25)11-18(23-19(12)15)13-5-7-14(8-6-13)21(2,3)4/h5-11H,1-4H3,(H,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.841 g/mol  logS: -7.51279  SlogP: 4.52462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371312  Sterimol/B1: 2.15749  Sterimol/B2: 3.11698  Sterimol/B3: 3.7633
  Sterimol/B4: 9.06829  Sterimol/L: 16.6728 
 
 Surface and Volume Properties
  Accessible surface: 595.863  Positive charged surface: 296.3  Negative charged surface: 289.109  Volume: 340.125
  Hydrophobic surface: 449.263  Hydrophilic surface: 146.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02893645
PUBCHEM-ZINC02526061