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NCID-ZINC05492612

 MMsINC code: MMs02466084
Type: Neutral
Formula: C17H22O5
SMILES:   O1C2C(CC(OC(=O)C)/C(=C\CCC3(OC23)C)/C)C(=C)C1=O
InChI:   InChI=1/C17H22O5/c1-9-6-5-7-17(4)15(22-17)14-12(10(2)16(19)21-14)8-13(9)20-11(3)18/h6,12-15H,2,5,7-8H2,1,3-4H3/b9-6+/t12-,13-,14-,15+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=100.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.358 g/mol  logS: -2.40114  SlogP: 2.3036  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166028  Sterimol/B1: 2.47731  Sterimol/B2: 3.14689  Sterimol/B3: 4.04625
  Sterimol/B4: 8.91715  Sterimol/L: 12.8158 
 
 Surface and Volume Properties
  Accessible surface: 506.57  Positive charged surface: 280.911  Negative charged surface: 225.66  Volume: 292.875
  Hydrophobic surface: 343.108  Hydrophilic surface: 163.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.