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CHEMBRIDGE-ZINC00313593

MMsINC code: MMs00607003

Type: Neutral
Formula: C17H18O6
SMILES:   o1c(ccc1COc1ccc(cc1OC)C(=O)CC)C(OC)=O
InChI:   InChI=1/C17H18O6/c1-4-13(18)11-5-7-14(16(9-11)20-2)22-10-12-6-8-15(23-12)17(19)21-3/h5-9H,4,10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.5881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.325 g/mol  logS: -4.0538  SlogP: 3.5129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666943  Sterimol/B1: 2.45012  Sterimol/B2: 4.02584  Sterimol/B3: 5.25427
  Sterimol/B4: 7.20846  Sterimol/L: 18.7564 
 
 Surface and Volume Properties
  Accessible surface: 604.046  Positive charged surface: 417.969  Negative charged surface: 186.077  Volume: 299.125
  Hydrophobic surface: 473.345  Hydrophilic surface: 130.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.