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NCID-ZINC05249509

 MMsINC code: MMs02450668
Type: Neutral
Formula: C21H24O7
SMILES:   O1C(OC2C(OC(OC2CO)c2ccccc2)C1C(OC)O)c1ccccc1
InChI:   InChI=1/C21H24O7/c1-24-19(23)18-17-16(26-21(28-18)14-10-6-3-7-11-14)15(12-22)25-20(27-17)13-8-4-2-5-9-13/h2-11,15-23H,12H2,1H3/t15-,16+,17-,18+,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.416 g/mol  logS: -3.37433  SlogP: 2.1001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951428  Sterimol/B1: 2.16734  Sterimol/B2: 3.6465  Sterimol/B3: 4.32056
  Sterimol/B4: 11.7315  Sterimol/L: 16.4019 
 
 Surface and Volume Properties
  Accessible surface: 635.912  Positive charged surface: 423.749  Negative charged surface: 212.163  Volume: 359.375
  Hydrophobic surface: 522.415  Hydrophilic surface: 113.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.