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SPECS-ZINC04100781

 MMsINC code: MMs03936810
Type: Neutral
Formula: C27H30O6
SMILES:   O(Cc1ccccc1)C1C(OCc2ccccc2)C(O)C(O)C(OCc2ccccc2)C1O
InChI:   InChI=1/C27H30O6/c28-22-23(29)26(32-17-20-12-6-2-7-13-20)27(33-18-21-14-8-3-9-15-21)24(30)25(22)31-16-19-10-4-1-5-11-19/h1-15,22-30H,16-18H2/t22-,23-,24-,25+,26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.531 g/mol  logS: -4.86338  SlogP: 3.6381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201357  Sterimol/B1: 2.75625  Sterimol/B2: 4.41444  Sterimol/B3: 7.01852
  Sterimol/B4: 8.65009  Sterimol/L: 17.7545 
 
 Surface and Volume Properties
  Accessible surface: 775.39  Positive charged surface: 483.143  Negative charged surface: 292.247  Volume: 440.125
  Hydrophobic surface: 670.934  Hydrophilic surface: 104.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.