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NCID-ZINC01583432

 MMsINC code: MMs02240313
Type: Neutral
Formula: C22H30O6
SMILES:   O(C)c1cc(ccc1OC)CC(C(Cc1cc(OC)c(OC)cc1)CO)CO
InChI:   InChI=1/C22H30O6/c1-25-19-7-5-15(11-21(19)27-3)9-17(13-23)18(14-24)10-16-6-8-20(26-2)22(12-16)28-4/h5-8,11-12,17-18,23-24H,9-10,13-14H2,1-4H3/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.476 g/mol  logS: -3.19838  SlogP: 2.72314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706808  Sterimol/B1: 3.62146  Sterimol/B2: 3.80685  Sterimol/B3: 4.48717
  Sterimol/B4: 6.57719  Sterimol/L: 20.4147 
 
 Surface and Volume Properties
  Accessible surface: 683.602  Positive charged surface: 548.059  Negative charged surface: 135.544  Volume: 390.75
  Hydrophobic surface: 555.822  Hydrophilic surface: 127.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.