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CHEMDIV-ZINC00266941

 MMsINC code: MMs00848475
Type: Ionized
Formula: C13H11ClNO2-
SMILES:   Clc1ccc(-n2c(ccc2C)C)cc1C(=O)[O-]
InChI:   InChI=1/C13H12ClNO2/c1-8-3-4-9(2)15(8)10-5-6-12(14)11(7-10)13(16)17/h3-7H,1-2H3,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.689 g/mol  logS: -3.13689  SlogP: 2.11104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11562  Sterimol/B1: 2.12303  Sterimol/B2: 3.32099  Sterimol/B3: 3.64866
  Sterimol/B4: 6.97171  Sterimol/L: 12.4727 
 
 Surface and Volume Properties
  Accessible surface: 443.595  Positive charged surface: 189.611  Negative charged surface: 253.984  Volume: 228.375
  Hydrophobic surface: 350.405  Hydrophilic surface: 93.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00848474
CHEMDIV-ZINC00266941