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PUBCHEM-ZINC05891851

 MMsINC code: MMs03432035
Type: Neutral
Formula: C16H15NO3
SMILES:   O(C)c1c2c(NC(=O)C=C2C)c(OC)c2c1cccc2
InChI:   InChI=1/C16H15NO3/c1-9-8-12(18)17-14-13(9)15(19-2)10-6-4-5-7-11(10)16(14)20-3/h4-8H,1-3H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.3 g/mol  logS: -4.52423  SlogP: 3.2124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716377  Sterimol/B1: 2.3272  Sterimol/B2: 3.39248  Sterimol/B3: 4.24504
  Sterimol/B4: 6.45148  Sterimol/L: 12.1923 
 
 Surface and Volume Properties
  Accessible surface: 460.214  Positive charged surface: 301.51  Negative charged surface: 150.369  Volume: 254.625
  Hydrophobic surface: 383.302  Hydrophilic surface: 76.912
 
 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.