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PUBCHEM-ZINC00392275

 MMsINC code: MMs02672117
Type: Neutral
Formula: C18H26O2
SMILES:   OC(=O)CC1CC(CCC1)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C18H26O2/c1-13(2)10-14-6-8-16(9-7-14)17-5-3-4-15(11-17)12-18(19)20/h6-9,13,15,17H,3-5,10-12H2,1-2H3,(H,19,20)/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.404 g/mol  logS: -5.79131  SlogP: 4.63357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693574  Sterimol/B1: 2.97244  Sterimol/B2: 3.75357  Sterimol/B3: 4.59105
  Sterimol/B4: 5.22978  Sterimol/L: 16.9746 
 
 Surface and Volume Properties
  Accessible surface: 540.299  Positive charged surface: 380.925  Negative charged surface: 159.374  Volume: 296.375
  Hydrophobic surface: 412.455  Hydrophilic surface: 127.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02672118
PUBCHEM-ZINC00392275