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NCID-ZINC05593809

 MMsINC code: MMs02478391
Type: Neutral
Formula: C18H13NO3
SMILES:   O1c2c(OC1)cc1NC3=C(CCc4c3cccc4)C(=O)c1c2
InChI:   InChI=1/C18H13NO3/c20-18-12-6-5-10-3-1-2-4-11(10)17(12)19-14-8-16-15(7-13(14)18)21-9-22-16/h1-4,7-8H,5-6,9H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.306 g/mol  logS: -4.31829  SlogP: 3.38097  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0188058  Sterimol/B1: 2.96617  Sterimol/B2: 2.96705  Sterimol/B3: 3.40957
  Sterimol/B4: 6.25807  Sterimol/L: 15.7702 
 
 Surface and Volume Properties
  Accessible surface: 487.843  Positive charged surface: 305.366  Negative charged surface: 182.477  Volume: 263
  Hydrophobic surface: 388.221  Hydrophilic surface: 99.622
 
 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.