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PUBCHEM-ZINC01766852

 MMsINC code: MMs02820294
Type: Ionized
Formula: C13H13ClNO2-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.705 g/mol  logS: -3.88839  SlogP: 2.7247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691247  Sterimol/B1: 2.14758  Sterimol/B2: 4.04724  Sterimol/B3: 4.93682
  Sterimol/B4: 5.7978  Sterimol/L: 13.1031 
 
 Surface and Volume Properties
  Accessible surface: 453.075  Positive charged surface: 225.25  Negative charged surface: 222.372  Volume: 235
  Hydrophobic surface: 346.014  Hydrophilic surface: 107.061
 
 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:


MMs02820293
PUBCHEM-ZINC01766852