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PUBCHEM-ZINC06175912

 MMsINC code: MMs03582012
Type: Neutral
Formula: C19H30O2
SMILES:   OC12C3C(CCC1(CCC2)C)C1(C(CC(=O)CC1)CC3)C
InChI:   InChI=1/C19H30O2/c1-17-8-3-9-19(17,21)16-5-4-13-12-14(20)6-11-18(13,2)15(16)7-10-17/h13,15-16,21H,3-12H2,1-2H3/t13-,15-,16-,17+,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.447 g/mol  logS: -3.7317  SlogP: 4.1032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293167  Sterimol/B1: 2.6195  Sterimol/B2: 4.18063  Sterimol/B3: 4.33947
  Sterimol/B4: 5.90494  Sterimol/L: 11.9845 
 
 Surface and Volume Properties
  Accessible surface: 465.805  Positive charged surface: 324.843  Negative charged surface: 140.963  Volume: 298.75
  Hydrophobic surface: 361.177  Hydrophilic surface: 104.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.