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PUBCHEM-ZINC01841074

 MMsINC code: MMs02821593
Type: Neutral
Formula: C12H24O2
SMILES:   OC(=O)CCCCCCCCC(C)C
InChI:   InChI=1/C12H24O2/c1-11(2)9-7-5-3-4-6-8-10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=1.58583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.322 g/mol  logS: -4.43249  SlogP: 3.8478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290652  Sterimol/B1: 2.3762  Sterimol/B2: 2.75855  Sterimol/B3: 3.18081
  Sterimol/B4: 4.2906  Sterimol/L: 18.1327 
 
 Surface and Volume Properties
  Accessible surface: 491.262  Positive charged surface: 377.85  Negative charged surface: 113.411  Volume: 230.5
  Hydrophobic surface: 351.609  Hydrophilic surface: 139.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02821594
PUBCHEM-ZINC01841074