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NCID-ZINC01614165

 MMsINC code: MMs02264097
Type: Neutral
Formula: C15H14O5
SMILES:   O1C(OC)(\C=C\c2ccccc2)C(=O)C(OC)=CC1=O
InChI:   InChI=1/C15H14O5/c1-18-12-10-13(16)20-15(19-2,14(12)17)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.272 g/mol  logS: -3.54345  SlogP: 1.6987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.189279  Sterimol/B1: 2.08687  Sterimol/B2: 3.39387  Sterimol/B3: 4.96023
  Sterimol/B4: 8.81468  Sterimol/L: 13.0753 
 
 Surface and Volume Properties
  Accessible surface: 494.424  Positive charged surface: 308.47  Negative charged surface: 185.954  Volume: 255.625
  Hydrophobic surface: 387.062  Hydrophilic surface: 107.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.