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PUBCHEM-ZINC01303761

 MMsINC code: MMs02796289
Type: Neutral
Formula: C18H26O3
SMILES:   OC12C3C(C4CC(O)CC4(CC3)C)CCC1=CC(=O)CC2
InChI:   InChI=1/C18H26O3/c1-17-6-5-15-14(16(17)9-13(20)10-17)3-2-11-8-12(19)4-7-18(11,15)21/h8,13-16,20-21H,2-7,9-10H2,1H3/t13-,14-,15-,16-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.403 g/mol  logS: -3.04948  SlogP: 2.604  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.177039  Sterimol/B1: 2.36843  Sterimol/B2: 3.74567  Sterimol/B3: 4.09105
  Sterimol/B4: 6.36316  Sterimol/L: 12.4223 
 
 Surface and Volume Properties
  Accessible surface: 473.689  Positive charged surface: 336.705  Negative charged surface: 136.985  Volume: 286.25
  Hydrophobic surface: 337.507  Hydrophilic surface: 136.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.