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NCID-ZINC05459345

 MMsINC code: MMs02463542
Type: Neutral
Formula: C20H22O6
SMILES:   O1C(OC2C(OC(OC2)c2ccccc2)C1C(O)CO)c1ccccc1
InChI:   InChI=1/C20H22O6/c21-11-15(22)17-18-16(24-20(25-17)14-9-5-2-6-10-14)12-23-19(26-18)13-7-3-1-4-8-13/h1-10,15-22H,11-12H2/t15-,16-,17+,18-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.39 g/mol  logS: -3.35096  SlogP: 2.1276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511816  Sterimol/B1: 2.90227  Sterimol/B2: 3.85531  Sterimol/B3: 4.75148
  Sterimol/B4: 6.96711  Sterimol/L: 18.0593 
 
 Surface and Volume Properties
  Accessible surface: 615.728  Positive charged surface: 385.648  Negative charged surface: 230.08  Volume: 337
  Hydrophobic surface: 515.471  Hydrophilic surface: 100.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.