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PUBCHEM-ZINC05158262

 MMsINC code: MMs03214542
Type: Neutral
Formula: C19H22O5
SMILES:   O1C2C(C(=C)C1=O)C(OC(=O)C(C)=C)CC(C1C2C(=C)C(O)C1)=C
InChI:   InChI=1/C19H22O5/c1-8(2)18(21)23-14-6-9(3)12-7-13(20)10(4)15(12)17-16(14)11(5)19(22)24-17/h12-17,20H,1,3-7H2,2H3/t12-,13-,14-,15-,16+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=92.2373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.38 g/mol  logS: -2.34808  SlogP: 2.0852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120883  Sterimol/B1: 2.37929  Sterimol/B2: 3.9506  Sterimol/B3: 4.9997
  Sterimol/B4: 6.57918  Sterimol/L: 15.1597 
 
 Surface and Volume Properties
  Accessible surface: 548.103  Positive charged surface: 305.664  Negative charged surface: 242.439  Volume: 318.125
  Hydrophobic surface: 297.877  Hydrophilic surface: 250.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.