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PUBCHEM-ZINC04097887

 MMsINC code: MMs03090667
Type: Neutral
Formula: C20H28O4
SMILES:   O1C2C3C(CCCC3(C3C4(CC(C(C4)C(O)C3)=C)C2O)C)(C)C1=O
InChI:   InChI=1/C20H28O4/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3)15(18)14(16(20)22)24-17(19)23/h11-16,21-22H,1,4-9H2,2-3H3/t11-,12+,13+,14-,15+,16+,18+,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.44 g/mol  logS: -3.0846  SlogP: 2.4324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185948  Sterimol/B1: 3.12682  Sterimol/B2: 3.51438  Sterimol/B3: 4.7259
  Sterimol/B4: 6.23003  Sterimol/L: 13.5334 
 
 Surface and Volume Properties
  Accessible surface: 489.581  Positive charged surface: 341.905  Negative charged surface: 147.677  Volume: 313.875
  Hydrophobic surface: 313.459  Hydrophilic surface: 176.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.