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CHEMBRIDGE-ZINC00228813

 MMsINC code: MMs00596849
Type: Neutral
Formula: C19H24O4
SMILES:   O1CC2(CO)C(C(C1c1cc3OCOc3cc1)C(=CC2C)C)C
InChI:   InChI=1/C19H24O4/c1-11-6-12(2)19(8-20)9-21-18(17(11)13(19)3)14-4-5-15-16(7-14)23-10-22-15/h4-7,12-13,17-18,20H,8-10H2,1-3H3/t12-,13+,17-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.397 g/mol  logS: -3.20904  SlogP: 3.4091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217837  Sterimol/B1: 3.51737  Sterimol/B2: 4.50033  Sterimol/B3: 4.99956
  Sterimol/B4: 6.23834  Sterimol/L: 13.8429 
 
 Surface and Volume Properties
  Accessible surface: 508.57  Positive charged surface: 360.021  Negative charged surface: 148.549  Volume: 301.375
  Hydrophobic surface: 363.056  Hydrophilic surface: 145.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.