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PUBCHEM-ZINC00392276

 MMsINC code: MMs02672119
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)=53.8175 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: 0.0696672  Sterimol/B1: 3.42729  Sterimol/B2: 3.53648  Sterimol/B3: 3.95152
  Sterimol/B4: 4.25962  Sterimol/L: 17.0758 
 
 Surface and Volume Properties
  Accessible surface: 533.466  Positive charged surface: 369.744  Negative charged surface: 163.722  Volume: 295.5
  Hydrophobic surface: 406.046  Hydrophilic surface: 127.42
 
 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


MMs02672120
PUBCHEM-ZINC00392276