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PUBCHEM-ZINC05763827

 MMsINC code: MMs03377190
Type: Neutral
Formula: C20H30O4
SMILES:   O1C2C3=C4COC3(O)C(O)C1(CC\C=C(/CCC4(C)C(C2)C)\C)C
InChI:   InChI=1/C20H30O4/c1-12-6-5-8-19(4)17(21)20(22)16-14(11-23-20)18(3,9-7-12)13(2)10-15(16)24-19/h6,13,15,17,21-22H,5,7-11H2,1-4H3/b12-6+/t13-,15-,17+,18+,19+,20+/m1/s1

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Potential Energy
Epot(MMFF94)=143.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.456 g/mol  logS: -3.79523  SlogP: 3.0866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.423229  Sterimol/B1: 2.51724  Sterimol/B2: 3.4609  Sterimol/B3: 6.46722
  Sterimol/B4: 6.46808  Sterimol/L: 11.2679 
 
 Surface and Volume Properties
  Accessible surface: 486.832  Positive charged surface: 352.484  Negative charged surface: 134.348  Volume: 327.5
  Hydrophobic surface: 332.739  Hydrophilic surface: 154.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.