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NCID-ZINC01690309

 MMsINC code: MMs02322630
Type: Neutral
Formula: C12H24O
SMILES:   OC1CCCCC1CC(CC)CC
InChI:   InChI=1/C12H24O/c1-3-10(4-2)9-11-7-5-6-8-12(11)13/h10-13H,3-9H2,1-2H3/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.323 g/mol  logS: -3.63701  SlogP: 3.3638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225672  Sterimol/B1: 2.12108  Sterimol/B2: 2.99758  Sterimol/B3: 5.03642
  Sterimol/B4: 6.54919  Sterimol/L: 11.3063 
 
 Surface and Volume Properties
  Accessible surface: 422.583  Positive charged surface: 327.338  Negative charged surface: 95.2453  Volume: 216.25
  Hydrophobic surface: 337.923  Hydrophilic surface: 84.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.