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PUBCHEM-ZINC00968072

MMsINC code: MMs02746106

Type: Neutral
Formula: C15H14O5
SMILES:   O1c2c(CCC1c1cc(O)c(O)cc1)c(O)cc(O)c2
InChI:   InChI=1/C15H14O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1,3,5-7,14,16-19H,2,4H2/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.1551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.272 g/mol  logS: -2.141  SlogP: 2.67077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675911  Sterimol/B1: 2.42608  Sterimol/B2: 3.62377  Sterimol/B3: 4.28181
  Sterimol/B4: 4.82922  Sterimol/L: 14.6772 
 
 Surface and Volume Properties
  Accessible surface: 487.095  Positive charged surface: 315.478  Negative charged surface: 171.618  Volume: 244.875
  Hydrophobic surface: 290.179  Hydrophilic surface: 196.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.