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COMGENEX-ZINC06800868

 MMsINC code: MMs01210173
Type: Ionized
Formula: C14H14ClN2O2-
SMILES:   Clc1ccc(-n2nc(C)c(C(=O)[O-])c2C(C)C)cc1
InChI:   InChI=1/C14H15ClN2O2/c1-8(2)13-12(14(18)19)9(3)16-17(13)11-6-4-10(15)5-7-11/h4-8H,1-3H3,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.731 g/mol  logS: -3.53325  SlogP: 2.32102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107722  Sterimol/B1: 2.35176  Sterimol/B2: 2.92205  Sterimol/B3: 4.13539
  Sterimol/B4: 8.23734  Sterimol/L: 14.2076 
 
 Surface and Volume Properties
  Accessible surface: 485.696  Positive charged surface: 231.845  Negative charged surface: 253.852  Volume: 257.5
  Hydrophobic surface: 376.967  Hydrophilic surface: 108.729
 
 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:


MMs01210172
COMGENEX-ZINC06800868