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PUBCHEM-ZINC01026053

MMsINC code: MMs02759649

Type: Neutral
Formula: C14H14O4
SMILES:   O1c2c(CC(O)C1(C)C)cc1C=CC(Oc1c2)=O
InChI:   InChI=1/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.6613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.262 g/mol  logS: -3.45713  SlogP: 1.69317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715669  Sterimol/B1: 1.969  Sterimol/B2: 3.61145  Sterimol/B3: 4.38794
  Sterimol/B4: 4.73065  Sterimol/L: 13.4317 
 
 Surface and Volume Properties
  Accessible surface: 431.084  Positive charged surface: 265.25  Negative charged surface: 165.834  Volume: 226.5
  Hydrophobic surface: 285.661  Hydrophilic surface: 145.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.