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NCID-ZINC05541502

 MMsINC code: MMs02472050
Type: Neutral
Formula: C20H16O6
SMILES:   O1CC2C(C(c3c(C2)cc2OCOc2c3)c2cc3OCOc3cc2)C1=O
InChI:   InChI=1/C20H16O6/c21-20-19-12(7-22-20)3-11-5-16-17(26-9-25-16)6-13(11)18(19)10-1-2-14-15(4-10)24-8-23-14/h1-2,4-6,12,18-19H,3,7-9H2/t12-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.342 g/mol  logS: -3.54626  SlogP: 2.62117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111575  Sterimol/B1: 3.01274  Sterimol/B2: 4.70011  Sterimol/B3: 5.92539
  Sterimol/B4: 7.28166  Sterimol/L: 13.8256 
 
 Surface and Volume Properties
  Accessible surface: 539.42  Positive charged surface: 376.849  Negative charged surface: 162.571  Volume: 307.125
  Hydrophobic surface: 369.538  Hydrophilic surface: 169.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.