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PUBCHEM-ZINC02006107

 MMsINC code: MMs02846289
Type: Neutral
Formula: C12H14ClNO2
SMILES:   Clc1cc(ccc1)\C=C\C(=O)N(CCO)C
InChI:   InChI=1/C12H14ClNO2/c1-14(7-8-15)12(16)6-5-10-3-2-4-11(13)9-10/h2-6,9,15H,7-8H2,1H3/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.702 g/mol  logS: -2.46259  SlogP: 1.8039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436371  Sterimol/B1: 2.64541  Sterimol/B2: 3.14827  Sterimol/B3: 3.53497
  Sterimol/B4: 5.77141  Sterimol/L: 14.442 
 
 Surface and Volume Properties
  Accessible surface: 466.438  Positive charged surface: 277.759  Negative charged surface: 188.679  Volume: 228.875
  Hydrophobic surface: 398.54  Hydrophilic surface: 67.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.