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ACROSORGANICS-ZINC01531087

 MMsINC code: MMs00008975
Type: Neutral
Formula: C7H14O
SMILES:   O=C(CCCCC)C
InChI:   InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.35311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.68404  SlogP: 2.1557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0556615  Sterimol/B1: 2.37489  Sterimol/B2: 2.37586  Sterimol/B3: 2.45269
  Sterimol/B4: 3.71833  Sterimol/L: 11.999 
 
 Surface and Volume Properties
  Accessible surface: 335.511  Positive charged surface: 244.405  Negative charged surface: 91.1058  Volume: 139
  Hydrophobic surface: 275.784  Hydrophilic surface: 59.727
 
 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.