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PUBCHEM-ZINC02528343

 MMsINC code: MMs02893885
Type: Neutral
Formula: C12H24O
SMILES:   O=C(CCCCCC)CCCCC
InChI:   InChI=1/C12H24O/c1-3-5-7-9-11-12(13)10-8-6-4-2/h3-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.32841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.323 g/mol  logS: -3.94669  SlogP: 4.1062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0220508  Sterimol/B1: 2.37507  Sterimol/B2: 2.37593  Sterimol/B3: 2.49705
  Sterimol/B4: 3.36546  Sterimol/L: 18.4508 
 
 Surface and Volume Properties
  Accessible surface: 488.55  Positive charged surface: 387.8  Negative charged surface: 100.751  Volume: 226.5
  Hydrophobic surface: 413.754  Hydrophilic surface: 74.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.