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PUBCHEM-ZINC01027394

 MMsINC code: MMs02759788
Type: Neutral
Formula: C19H28O2
SMILES:   OC1CCC2(C3C(C4CCC(=O)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-16,20H,3-10H2,1-2H3/t13-,14-,15-,16+,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.431 g/mol  logS: -4.14422  SlogP: 3.8792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179855  Sterimol/B1: 2.3141  Sterimol/B2: 3.09574  Sterimol/B3: 5.10064
  Sterimol/B4: 5.53127  Sterimol/L: 12.9332 
 
 Surface and Volume Properties
  Accessible surface: 474.882  Positive charged surface: 336.806  Negative charged surface: 138.075  Volume: 296.25
  Hydrophobic surface: 359.092  Hydrophilic surface: 115.79
 
 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.