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OTAVA-ZINC04539328

 MMsINC code: MMs02584663
Type: Neutral
Formula: C18H15NO3
SMILES:   o1nc2c(cc(cc2)\C=C\C(OC)=O)c1-c1ccc(cc1)C
InChI:   InChI=1/C18H15NO3/c1-12-3-7-14(8-4-12)18-15-11-13(6-10-17(20)21-2)5-9-16(15)19-22-18/h3-11H,1-2H3/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.322 g/mol  logS: -5.63456  SlogP: 3.98942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218011  Sterimol/B1: 2.44535  Sterimol/B2: 2.88875  Sterimol/B3: 3.10629
  Sterimol/B4: 8.087  Sterimol/L: 17.8285 
 
 Surface and Volume Properties
  Accessible surface: 556.486  Positive charged surface: 316.174  Negative charged surface: 236.016  Volume: 285.5
  Hydrophobic surface: 472.613  Hydrophilic surface: 83.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.