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PUBCHEM-ZINC05447581

 MMsINC code: MMs03272432
Type: Neutral
Formula: C18H30O3
SMILES:   O1C(CC)(C)C1CC\C(=C\CC\C(=C/C(OC)=O)\C)\CC
InChI:   InChI=1/C18H30O3/c1-6-15(11-12-16-18(4,7-2)21-16)10-8-9-14(3)13-17(19)20-5/h10,13,16H,6-9,11-12H2,1-5H3/b14-13+,15-10-/t16-,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.435 g/mol  logS: -4.43537  SlogP: 4.57  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116756  Sterimol/B1: 2.34664  Sterimol/B2: 2.36153  Sterimol/B3: 5.14218
  Sterimol/B4: 10.4646  Sterimol/L: 15.0732 
 
 Surface and Volume Properties
  Accessible surface: 631.036  Positive charged surface: 452.434  Negative charged surface: 178.602  Volume: 329.5
  Hydrophobic surface: 520.991  Hydrophilic surface: 110.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.