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PUBCHEM-ZINC00451586

 MMsINC code: MMs02686367
Type: Neutral
Formula: C14H14O4
SMILES:   O1c2c(ccc(OC(=O)C)c2C)C(=CC1=O)CC
InChI:   InChI=1/C14H14O4/c1-4-10-7-13(16)18-14-8(2)12(17-9(3)15)6-5-11(10)14/h5-7H,4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.262 g/mol  logS: -4.13061  SlogP: 2.63272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486779  Sterimol/B1: 2.08639  Sterimol/B2: 2.71263  Sterimol/B3: 4.004
  Sterimol/B4: 6.84847  Sterimol/L: 13.415 
 
 Surface and Volume Properties
  Accessible surface: 460.926  Positive charged surface: 273.255  Negative charged surface: 187.671  Volume: 232.375
  Hydrophobic surface: 340.689  Hydrophilic surface: 120.237
 
 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.