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ENAMINE-ZINC01981114

 MMsINC code: MMs01247063
Type: Neutral
Formula: C17H16ClNO3
SMILES:   Clc1cc(ccc1)C(OC(C(=O)Nc1ccc(cc1)C)C)=O
InChI:   InChI=1/C17H16ClNO3/c1-11-6-8-15(9-7-11)19-16(20)12(2)22-17(21)13-4-3-5-14(18)10-13/h3-10,12H,1-2H3,(H,19,20)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.772 g/mol  logS: -5.29846  SlogP: 3.83242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333507  Sterimol/B1: 2.97247  Sterimol/B2: 3.67959  Sterimol/B3: 4.07674
  Sterimol/B4: 6.43061  Sterimol/L: 17.5903 
 
 Surface and Volume Properties
  Accessible surface: 581.779  Positive charged surface: 294.402  Negative charged surface: 287.378  Volume: 296.375
  Hydrophobic surface: 493.977  Hydrophilic surface: 87.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.