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NCID-ZINC05385253

 MMsINC code: MMs02457249
Type: Neutral
Formula: C25H26O6
SMILES:   O1C(C(O)C(O)C1CO)c1ccc(OCc2ccccc2)cc1OCc1ccccc1
InChI:   InChI=1/C25H26O6/c26-14-22-23(27)24(28)25(31-22)20-12-11-19(29-15-17-7-3-1-4-8-17)13-21(20)30-16-18-9-5-2-6-10-18/h1-13,22-28H,14-16H2/t22-,23+,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.477 g/mol  logS: -4.67886  SlogP: 3.6269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854301  Sterimol/B1: 3.60151  Sterimol/B2: 3.94644  Sterimol/B3: 6.66046
  Sterimol/B4: 8.16597  Sterimol/L: 17.3056 
 
 Surface and Volume Properties
  Accessible surface: 734.912  Positive charged surface: 464.775  Negative charged surface: 270.138  Volume: 407.25
  Hydrophobic surface: 585.919  Hydrophilic surface: 148.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.