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NCID-ZINC05430741

 MMsINC code: MMs02460812
Type: Neutral
Formula: C20H30O4
SMILES:   O1C2(CCC(CC3OC3(CC\C=C(/CCC2O)\C)C)C(=C)C1=O)C
InChI:   InChI=1/C20H30O4/c1-13-6-5-10-20(4)17(23-20)12-15-9-11-19(3,16(21)8-7-13)24-18(22)14(15)2/h6,15-17,21H,2,5,7-12H2,1,3-4H3/b13-6+/t15-,16+,17+,19-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=158.645 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: 0.280104  Sterimol/B1: 2.52988  Sterimol/B2: 3.39534  Sterimol/B3: 5.02708
  Sterimol/B4: 8.31602  Sterimol/L: 12.0487 
 
 Surface and Volume Properties
  Accessible surface: 512.155  Positive charged surface: 320.558  Negative charged surface: 191.596  Volume: 340
  Hydrophobic surface: 358.015  Hydrophilic surface: 154.14
 
 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.