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PUBCHEM-ZINC02019090

MMsINC code: MMs02854740

Type: Neutral
Formula: C14H17ClN2O2
SMILES:   Clc1cc2OC(=O)N(c2cc1)CCN1CCCCC1
InChI:   InChI=1/C14H17ClN2O2/c15-11-4-5-12-13(10-11)19-14(18)17(12)9-8-16-6-2-1-3-7-16/h4-5,10H,1-3,6-9H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.1316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.755 g/mol  logS: -3.4427  SlogP: 3.1447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712837  Sterimol/B1: 2.55816  Sterimol/B2: 3.14413  Sterimol/B3: 3.55303
  Sterimol/B4: 6.96825  Sterimol/L: 15.4902 
 
 Surface and Volume Properties
  Accessible surface: 494.672  Positive charged surface: 307.995  Negative charged surface: 186.678  Volume: 261
  Hydrophobic surface: 428.364  Hydrophilic surface: 66.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02854741
PUBCHEM-ZINC02019090