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PUBCHEM-ZINC06154258

 MMsINC code: MMs03566568
Type: Neutral
Formula: C12H16ClNO3
SMILES:   Clc1cc(cc(OC)c1OCC)C(=O)NCC
InChI:   InChI=1/C12H16ClNO3/c1-4-14-12(15)8-6-9(13)11(17-5-2)10(7-8)16-3/h6-7H,4-5H2,1-3H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.717 g/mol  logS: -3.02048  SlogP: 2.497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025668  Sterimol/B1: 2.53286  Sterimol/B2: 2.93559  Sterimol/B3: 4.03477
  Sterimol/B4: 6.40858  Sterimol/L: 15.3633 
 
 Surface and Volume Properties
  Accessible surface: 493.29  Positive charged surface: 329.654  Negative charged surface: 163.636  Volume: 242.75
  Hydrophobic surface: 392.526  Hydrophilic surface: 100.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.