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ENAMINE-ZINC03171049

 MMsINC code: MMs01294224
Type: Neutral
Formula: C27H28O9
SMILES:   O1CC2(CCC3(COC(OC3)c3ccc(OC(=O)C)cc3)C2=O)COC1c1ccc(OC(=O)C)
cc1
InChI:   InChI=1/C27H28O9/c1-17(28)35-21-7-3-19(4-8-21)23-31-13-26(14-32-23)11-12-27(25(26)30)15-33-24(34-16-27)20-5-9-22(10-6-20)36-18(2)29/h3-10,23-24H,11-16H2,1-2H3/t23-,24-,26-,27+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.512 g/mol  logS: -4.60889  SlogP: 3.8549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426683  Sterimol/B1: 3.26632  Sterimol/B2: 4.38127  Sterimol/B3: 4.48273
  Sterimol/B4: 7.29935  Sterimol/L: 24.7872 
 
 Surface and Volume Properties
  Accessible surface: 794.829  Positive charged surface: 505.479  Negative charged surface: 289.351  Volume: 453
  Hydrophobic surface: 674.571  Hydrophilic surface: 120.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.