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PUBCHEM-ZINC05275917

 MMsINC code: MMs03230159
Type: Neutral
Formula: C19H28O2
SMILES:   O=C1CCC2C3C(CCC12C)C1(CC(=O)CCC1CC3)C
InChI:   InChI=1/C19H28O2/c1-18-10-9-16-14(15(18)7-8-17(18)21)6-4-12-3-5-13(20)11-19(12,16)2/h12,14-16H,3-11H2,1-2H3/t12-,14-,15+,16+,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.431 g/mol  logS: -4.4408  SlogP: 4.1673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26138  Sterimol/B1: 3.00642  Sterimol/B2: 3.32394  Sterimol/B3: 5.14299
  Sterimol/B4: 5.18726  Sterimol/L: 12.7617 
 
 Surface and Volume Properties
  Accessible surface: 469.967  Positive charged surface: 320.641  Negative charged surface: 149.326  Volume: 295.875
  Hydrophobic surface: 364.263  Hydrophilic surface: 105.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.