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PUBCHEM-ZINC01766853

 MMsINC code: MMs02820295
Type: Neutral
Formula: C14H16ClNO2
SMILES:   Clc1n(c2c(cccc2)c1C(O)=O)CCCCC
InChI:   InChI=1/C14H16ClNO2/c1-2-3-6-9-16-11-8-5-4-7-10(11)12(13(16)15)14(17)18/h4-5,7-8H,2-3,6,9H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.74 g/mol  logS: -4.14316  SlogP: 4.4495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654533  Sterimol/B1: 2.64663  Sterimol/B2: 3.72794  Sterimol/B3: 5.10998
  Sterimol/B4: 5.47012  Sterimol/L: 13.8387 
 
 Surface and Volume Properties
  Accessible surface: 493.219  Positive charged surface: 268.531  Negative charged surface: 219.781  Volume: 253.625
  Hydrophobic surface: 379.002  Hydrophilic surface: 114.217
 
 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


MMs02820296
PUBCHEM-ZINC01766853