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KEYORGANICS-ZINC03880961

 MMsINC code: MMs02113861
Type: Neutral
Formula: C15H16ClNO2
SMILES:   Clc1cc(ccc1)C(n1c(ccc1C)C)CC(O)=O
InChI:   InChI=1/C15H16ClNO2/c1-10-6-7-11(2)17(10)14(9-15(18)19)12-4-3-5-13(16)8-12/h3-8,14H,9H2,1-2H3,(H,18,19)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.751 g/mol  logS: -2.72884  SlogP: 3.91794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.357948  Sterimol/B1: 2.12622  Sterimol/B2: 3.44668  Sterimol/B3: 6.62315
  Sterimol/B4: 6.92859  Sterimol/L: 11.2014 
 
 Surface and Volume Properties
  Accessible surface: 473.533  Positive charged surface: 246.858  Negative charged surface: 226.675  Volume: 262.25
  Hydrophobic surface: 399.935  Hydrophilic surface: 73.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02113862
KEYORGANICS-ZINC03880961