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NCID-ZINC05887242

 MMsINC code: MMs02510064
Type: Neutral
Formula: C20H30O4
SMILES:   O1CC\C(=C\CC2C3(C(CCC2=C)C(CO)(C)C(O)CC3)C)\C1=O
InChI:   InChI=1/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5,15-17,21-22H,1,4,6-12H2,2-3H3/b14-5-/t15-,16+,17-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.456 g/mol  logS: -3.89561  SlogP: 2.9918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132355  Sterimol/B1: 2.6996  Sterimol/B2: 3.56246  Sterimol/B3: 4.58989
  Sterimol/B4: 6.99037  Sterimol/L: 15.3717 
 
 Surface and Volume Properties
  Accessible surface: 548.043  Positive charged surface: 405.217  Negative charged surface: 142.826  Volume: 333.375
  Hydrophobic surface: 361.393  Hydrophilic surface: 186.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.