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PUBCHEM-ZINC06037465

 MMsINC code: MMs03507505
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9703 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: 0.351254  Sterimol/B1: 2.15819  Sterimol/B2: 2.55162  Sterimol/B3: 4.89205
  Sterimol/B4: 6.43532  Sterimol/L: 9.58664 
 
 Surface and Volume Properties
  Accessible surface: 377.381  Positive charged surface: 267.255  Negative charged surface: 110.127  Volume: 200.375
  Hydrophobic surface: 273.291  Hydrophilic surface: 104.09
 
 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


MMs03507506
PUBCHEM-ZINC06037465