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ACROSORGANICS-ZINC01577208

 MMsINC code: MMs00009437
Type: Neutral
Formula: C7H16O
SMILES:   OC(CCCCC)C
InChI:   InChI=1/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.79865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.204 g/mol  logS: -1.78985  SlogP: 1.9475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798989  Sterimol/B1: 2.56958  Sterimol/B2: 2.67154  Sterimol/B3: 3.07375
  Sterimol/B4: 3.63897  Sterimol/L: 12.2354 
 
 Surface and Volume Properties
  Accessible surface: 342.991  Positive charged surface: 265.159  Negative charged surface: 77.8312  Volume: 141.625
  Hydrophobic surface: 255.649  Hydrophilic surface: 87.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.