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ENAMINE-ZINC03472939

MMsINC code: MMs01462082

Type: Neutral
Formula: C17H18ClNO3
SMILES:   Clc1cc(cc(OC)c1OC)C(=O)Nc1cc(ccc1)CC
InChI:   InChI=1/C17H18ClNO3/c1-4-11-6-5-7-13(8-11)19-17(20)12-9-14(18)16(22-3)15(10-12)21-2/h5-10H,4H2,1-3H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.6965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.788 g/mol  logS: -5.17906  SlogP: 4.17187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459426  Sterimol/B1: 2.08049  Sterimol/B2: 4.85097  Sterimol/B3: 4.88611
  Sterimol/B4: 5.39664  Sterimol/L: 16.9416 
 
 Surface and Volume Properties
  Accessible surface: 574.03  Positive charged surface: 369.661  Negative charged surface: 204.37  Volume: 303.125
  Hydrophobic surface: 499.869  Hydrophilic surface: 74.161
 
 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.