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ACROSORGANICS-ZINC01586745

 MMsINC code: MMs00009577
Type: Neutral
Formula: C7H14O
SMILES:   O=C(CCCC)CC
InChI:   InChI=1/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.41251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.37059  SlogP: 2.1557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0552712  Sterimol/B1: 2.37504  Sterimol/B2: 2.37576  Sterimol/B3: 2.67557
  Sterimol/B4: 3.19497  Sterimol/L: 12.2837 
 
 Surface and Volume Properties
  Accessible surface: 333.939  Positive charged surface: 250.275  Negative charged surface: 83.6644  Volume: 139.625
  Hydrophobic surface: 261.897  Hydrophilic surface: 72.042
 
 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.