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NCID-ZINC01594056

 MMsINC code: MMs02248430
Type: Neutral
Formula: C22H26O6
SMILES:   O1CC(Cc2cc(OC)c(OC)cc2)C(Cc2cc(OC)c(OC)cc2)C1=O
InChI:   InChI=1/C22H26O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-13-28-22(23)17(16)10-15-6-8-19(25-2)21(12-15)27-4/h5-8,11-12,16-17H,9-10,13H2,1-4H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.444 g/mol  logS: -3.84062  SlogP: 3.29534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363519  Sterimol/B1: 2.58316  Sterimol/B2: 4.00747  Sterimol/B3: 4.52365
  Sterimol/B4: 7.17036  Sterimol/L: 20.1209 
 
 Surface and Volume Properties
  Accessible surface: 669.37  Positive charged surface: 523.29  Negative charged surface: 146.08  Volume: 373.625
  Hydrophobic surface: 587.33  Hydrophilic surface: 82.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.