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IBS-ZINC01390811

 MMsINC code: MMs01767442
Type: Neutral
Formula: C13H12O4
SMILES:   O1C(=O)C(=Cc2ccccc2)C(OC1(C)C)=O
InChI:   InChI=1/C13H12O4/c1-13(2)16-11(14)10(12(15)17-13)8-9-6-4-3-5-7-9/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.235 g/mol  logS: -3.54941  SlogP: 1.9061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689984  Sterimol/B1: 2.14206  Sterimol/B2: 4.3608  Sterimol/B3: 4.43971
  Sterimol/B4: 4.46842  Sterimol/L: 13.2436 
 
 Surface and Volume Properties
  Accessible surface: 429.825  Positive charged surface: 226.66  Negative charged surface: 203.165  Volume: 215.875
  Hydrophobic surface: 304.293  Hydrophilic surface: 125.532
 
 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.