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PUBCHEM-ZINC06037400

 MMsINC code: MMs03507440
Type: Neutral
Formula: C18H28O4
SMILES:   O1C(C)C(CC\C=C(/C)\C(OC)\C=C\C(O)(\C=C/C1=O)C)C
InChI:   InChI=1/C18H28O4/c1-13-7-6-8-14(2)16(21-5)9-11-18(4,20)12-10-17(19)22-15(13)3/h8-13,15-16,20H,6-7H2,1-5H3/b11-9+,12-10-,14-8+/t13-,15+,16-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=200.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.418 g/mol  logS: -3.07716  SlogP: 3.1727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288364  Sterimol/B1: 2.65601  Sterimol/B2: 5.30601  Sterimol/B3: 5.34067
  Sterimol/B4: 5.79697  Sterimol/L: 12.1387 
 
 Surface and Volume Properties
  Accessible surface: 504.165  Positive charged surface: 367.81  Negative charged surface: 136.355  Volume: 316.125
  Hydrophobic surface: 384.376  Hydrophilic surface: 119.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.