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PUBCHEM-ZINC01766852

 MMsINC code: MMs02820293
Type: Neutral
Formula: C13H14ClNO2
SMILES:   Clc1n(c2c(cccc2)c1C(O)=O)CCCC
InChI:   InChI=1/C13H14ClNO2/c1-2-3-8-15-10-7-5-4-6-9(10)11(12(15)14)13(16)17/h4-7H,2-3,8H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.713 g/mol  logS: -3.62794  SlogP: 4.0594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086187  Sterimol/B1: 2.16322  Sterimol/B2: 4.24333  Sterimol/B3: 4.97724
  Sterimol/B4: 5.59449  Sterimol/L: 12.7699 
 
 Surface and Volume Properties
  Accessible surface: 468.508  Positive charged surface: 244.708  Negative charged surface: 218.837  Volume: 236.625
  Hydrophobic surface: 355.042  Hydrophilic surface: 113.466
 
 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


MMs02820294
PUBCHEM-ZINC01766852