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NCID-ZINC01529498

 MMsINC code: MMs02218758
Type: Neutral
Formula: C12H24O2
SMILES:   OC(=O)CCCCCCCCCCC
InChI:   InChI=1/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=-6.25317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.322 g/mol  logS: -4.43249  SlogP: 3.9919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211506  Sterimol/B1: 2.37542  Sterimol/B2: 2.37544  Sterimol/B3: 2.87667
  Sterimol/B4: 3.0322  Sterimol/L: 19.3853 
 
 Surface and Volume Properties
  Accessible surface: 501.579  Positive charged surface: 393.408  Negative charged surface: 108.172  Volume: 230.75
  Hydrophobic surface: 379.506  Hydrophilic surface: 122.073
 
 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


MMs02218759
NCID-ZINC01529498