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PUBCHEM-ZINC06050817

 MMsINC code: MMs03515346
Type: Neutral
Formula: C21H32O3
SMILES:   O1C(CCCC(OC)=O)C1\C=C/C=C\C=C\C\C=C\CCCCC
InChI:   InChI=1/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h7-8,10-14,16,19-20H,3-6,9,15,17-18H2,1-2H3/b8-7+,11-10+,13-12-,16-14-/t19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=43.7017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -7.05669  SlogP: 5.2923  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0304699  Sterimol/B1: 2.45203  Sterimol/B2: 3.65547  Sterimol/B3: 4.86065
  Sterimol/B4: 7.84905  Sterimol/L: 24.1447 
 
 Surface and Volume Properties
  Accessible surface: 748.285  Positive charged surface: 545.54  Negative charged surface: 202.745  Volume: 374.875
  Hydrophobic surface: 636.478  Hydrophilic surface: 111.807
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.