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SIAL-ZINC04831249

 MMsINC code: MMs03926454
Type: Neutral
Formula: C15H20O6
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(OC)C(OC)C1O
InChI:   InChI=1/C15H20O6/c1-17-12-11-10(20-14(16)13(12)18-2)8-19-15(21-11)9-6-4-3-5-7-9/h3-7,10-16H,8H2,1-2H3/t10-,11-,12-,13-,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.319 g/mol  logS: -1.92824  SlogP: 0.9433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220281  Sterimol/B1: 2.29105  Sterimol/B2: 3.83753  Sterimol/B3: 5.12583
  Sterimol/B4: 6.26355  Sterimol/L: 13.3622 
 
 Surface and Volume Properties
  Accessible surface: 504.516  Positive charged surface: 393.988  Negative charged surface: 110.528  Volume: 273.375
  Hydrophobic surface: 426.529  Hydrophilic surface: 77.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.