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CHEMDIV-ZINC00266941

 MMsINC code: MMs00848474
Type: Neutral
Formula: C13H12ClNO2
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.697 g/mol  logS: -2.87644  SlogP: 3.44574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196695  Sterimol/B1: 2.20603  Sterimol/B2: 2.42308  Sterimol/B3: 4.56795
  Sterimol/B4: 6.6559  Sterimol/L: 12.2105 
 
 Surface and Volume Properties
  Accessible surface: 448.27  Positive charged surface: 236.329  Negative charged surface: 211.941  Volume: 229.125
  Hydrophobic surface: 351.893  Hydrophilic surface: 96.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00848475
CHEMDIV-ZINC00266941