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PUBCHEM-ZINC03757904

 MMsINC code: MMs03072435
Type: Ionized
Formula: C21H19ClNO2-
SMILES:   Clc1cc(c2nc(cc(c2c1)C(=O)[O-])-c1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C21H20ClNO2/c1-12-9-15(22)10-16-17(20(24)25)11-18(23-19(12)16)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)=84.8164 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: 0.0371253  Sterimol/B1: 2.33513  Sterimol/B2: 3.09583  Sterimol/B3: 3.7687
  Sterimol/B4: 9.05426  Sterimol/L: 17.8509 
 
 Surface and Volume Properties
  Accessible surface: 602.161  Positive charged surface: 294.541  Negative charged surface: 296.772  Volume: 339
  Hydrophobic surface: 457.605  Hydrophilic surface: 144.556
 
 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:


MMs03072434
PUBCHEM-ZINC03757904