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PUBCHEM-ZINC00559683

 MMsINC code: MMs02703025
Type: Neutral
Formula: C16H16ClNO2
SMILES:   Clc1ccc(cc1)-c1n(CC=C)c(cc1)CCC(O)=O
InChI:   InChI=1/C16H16ClNO2/c1-2-11-18-14(8-10-16(19)20)7-9-15(18)12-3-5-13(17)6-4-12/h2-7,9H,1,8,10-11H2,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.762 g/mol  logS: -3.41352  SlogP: 4.27807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492923  Sterimol/B1: 2.18132  Sterimol/B2: 2.42814  Sterimol/B3: 3.65841
  Sterimol/B4: 7.63932  Sterimol/L: 16.4704 
 
 Surface and Volume Properties
  Accessible surface: 511.013  Positive charged surface: 251.207  Negative charged surface: 259.805  Volume: 276.625
  Hydrophobic surface: 350.318  Hydrophilic surface: 160.695
 
 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


MMs02703026
PUBCHEM-ZINC00559683