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PUBCHEM-ZINC00367530

 MMsINC code: MMs02664758
Type: Neutral
Formula: C15H15NO5
SMILES:   O=C1C(=Cc2c(C=C1C(OC)=O)c([nH]c2C)C)C(OC)=O
InChI:   InChI=1/C15H15NO5/c1-7-9-5-11(14(18)20-3)13(17)12(15(19)21-4)6-10(9)8(2)16-7/h5-6,16H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.287 g/mol  logS: -2.72935  SlogP: 1.32704  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0187555  Sterimol/B1: 2.51223  Sterimol/B2: 2.5135  Sterimol/B3: 3.00525
  Sterimol/B4: 8.06483  Sterimol/L: 12.4343 
 
 Surface and Volume Properties
  Accessible surface: 516.442  Positive charged surface: 363.227  Negative charged surface: 153.215  Volume: 267.25
  Hydrophobic surface: 385.555  Hydrophilic surface: 130.887
 
 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.