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PUBCHEM-ZINC02871624

 MMsINC code: MMs02948923
Type: Neutral
Formula: C12H16ClNO3
SMILES:   Clc1cc(cc(OC)c1OCCC)C(=O)NC
InChI:   InChI=1/C12H16ClNO3/c1-4-5-17-11-9(13)6-8(12(15)14-2)7-10(11)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)=52.5298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.717 g/mol  logS: -2.89504  SlogP: 2.497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380969  Sterimol/B1: 2.19683  Sterimol/B2: 3.94721  Sterimol/B3: 4.07485
  Sterimol/B4: 6.53562  Sterimol/L: 15.4205 
 
 Surface and Volume Properties
  Accessible surface: 497.36  Positive charged surface: 348.466  Negative charged surface: 148.894  Volume: 241.375
  Hydrophobic surface: 413.193  Hydrophilic surface: 84.167
 
 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.