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NCID-ZINC05340623

 MMsINC code: MMs02453138
Type: Neutral
Formula: C20H22O5
SMILES:   O1C(OC2C(OC(OC2C)c2ccccc2)C1CO)c1ccccc1
InChI:   InChI=1/C20H22O5/c1-13-17-18(25-19(22-13)14-8-4-2-5-9-14)16(12-21)23-20(24-17)15-10-6-3-7-11-15/h2-11,13,16-21H,12H2,1H3/t13-,16-,17-,18+,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.391 g/mol  logS: -3.88071  SlogP: 3.1552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106834  Sterimol/B1: 2.19967  Sterimol/B2: 4.19127  Sterimol/B3: 4.43322
  Sterimol/B4: 7.37603  Sterimol/L: 15.046 
 
 Surface and Volume Properties
  Accessible surface: 526.533  Positive charged surface: 336.5  Negative charged surface: 190.033  Volume: 317.125
  Hydrophobic surface: 431.211  Hydrophilic surface: 95.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.