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PUBCHEM-ZINC06030783

 MMsINC code: MMs03503291
Type: Neutral
Formula: C12H18O2
SMILES:   OC(=O)C1=CCCC(C)C12CCCC2
InChI:   InChI=1/C12H18O2/c1-9-5-4-6-10(11(13)14)12(9)7-2-3-8-12/h6,9H,2-5,7-8H2,1H3,(H,13,14)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.274 g/mol  logS: -3.83242  SlogP: 2.9877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261781  Sterimol/B1: 2.2488  Sterimol/B2: 3.30755  Sterimol/B3: 3.69659
  Sterimol/B4: 7.85386  Sterimol/L: 9.92453 
 
 Surface and Volume Properties
  Accessible surface: 376.169  Positive charged surface: 263.336  Negative charged surface: 112.833  Volume: 200.125
  Hydrophobic surface: 271.115  Hydrophilic surface: 105.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03503292
PUBCHEM-ZINC06030783