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PUBCHEM-ZINC04529018

 MMsINC code: MMs03128900
Type: Ionized
Formula: C15H16ClO2-
SMILES:   Clc1ccc(cc1)CC/1CCCC\C\1=C/C(=O)[O-]
InChI:   InChI=1/C15H17ClO2/c16-14-7-5-11(6-8-14)9-12-3-1-2-4-13(12)10-15(17)18/h5-8,10,12H,1-4,9H2,(H,17,18)/p-1/b13-10+/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.744 g/mol  logS: -5.19915  SlogP: 2.74897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142718  Sterimol/B1: 2.49206  Sterimol/B2: 4.16486  Sterimol/B3: 5.05725
  Sterimol/B4: 5.06006  Sterimol/L: 14.5696 
 
 Surface and Volume Properties
  Accessible surface: 487.263  Positive charged surface: 253.252  Negative charged surface: 234.011  Volume: 254.25
  Hydrophobic surface: 386.942  Hydrophilic surface: 100.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03128899
PUBCHEM-ZINC04529018