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NCID-ZINC05430744

 MMsINC code: MMs02460814
Type: Neutral
Formula: C20H30O4
SMILES:   O1C2CC(CCC3(OC3CC\C(=C/CCC2(O)C)\C)C)C(=C)C1=O
InChI:   InChI=1/C20H30O4/c1-13-6-5-10-19(3,22)17-12-15(14(2)18(21)23-17)9-11-20(4)16(24-20)8-7-13/h6,15-17,22H,2,5,7-12H2,1,3-4H3/b13-6+/t15-,16+,17+,19+,20-/m1/s1

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Potential Energy
Epot(MMFF94)=169.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.456 g/mol  logS: -2.91096  SlogP: 3.6833  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146351  Sterimol/B1: 2.09004  Sterimol/B2: 2.49477  Sterimol/B3: 4.64608
  Sterimol/B4: 9.2149  Sterimol/L: 12.4788 
 
 Surface and Volume Properties
  Accessible surface: 528.641  Positive charged surface: 330.376  Negative charged surface: 198.264  Volume: 337.5
  Hydrophobic surface: 368.494  Hydrophilic surface: 160.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.