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NCID-ZINC05574932

 MMsINC code: MMs02477234
Type: Neutral
Formula: C20H30O4
SMILES:   O1C(C)(C)C1CC(OC(=O)\C(=C/C)\C)\C(=C\C=C/C(O)(C=C)C)\C
InChI:   InChI=1/C20H30O4/c1-8-14(3)18(21)23-16(13-17-19(5,6)24-17)15(4)11-10-12-20(7,22)9-2/h8-12,16-17,22H,2,13H2,1,3-7H3/b12-10-,14-8-,15-11-/t16-,17-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=126.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.456 g/mol  logS: -3.63945  SlogP: 3.8714  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167408  Sterimol/B1: 2.22565  Sterimol/B2: 2.76187  Sterimol/B3: 6.4616
  Sterimol/B4: 8.90524  Sterimol/L: 14.4975 
 
 Surface and Volume Properties
  Accessible surface: 647.75  Positive charged surface: 392.487  Negative charged surface: 255.263  Volume: 357.5
  Hydrophobic surface: 492.702  Hydrophilic surface: 155.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.