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NCID-ZINC04831251

 MMsINC code: MMs02410923
Type: Neutral
Formula: C15H20O6
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(OC)C(O)C1OC
InChI:   InChI=1/C15H20O6/c1-17-13-11(16)15(18-2)20-10-8-19-14(21-12(10)13)9-6-4-3-5-7-9/h3-7,10-16H,8H2,1-2H3/t10-,11-,12-,13+,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.36 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: 0.179538  Sterimol/B1: 2.32296  Sterimol/B2: 2.96059  Sterimol/B3: 5.02342
  Sterimol/B4: 6.74928  Sterimol/L: 12.899 
 
 Surface and Volume Properties
  Accessible surface: 502.894  Positive charged surface: 391.291  Negative charged surface: 111.603  Volume: 272.875
  Hydrophobic surface: 425.887  Hydrophilic surface: 77.007
 
 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.