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NCID-ZINC01555811

 MMsINC code: MMs02219421
Type: Neutral
Formula: C7H16O
SMILES:   O(CCCCC)CC
InChI:   InChI=1/C7H16O/c1-3-5-6-7-8-4-2/h3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.40468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.204 g/mol  logS: -1.61981  SlogP: 2.2131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469299  Sterimol/B1: 2.37537  Sterimol/B2: 2.37544  Sterimol/B3: 2.38474
  Sterimol/B4: 2.93455  Sterimol/L: 13.3466 
 
 Surface and Volume Properties
  Accessible surface: 358.871  Positive charged surface: 293.224  Negative charged surface: 65.6473  Volume: 146.125
  Hydrophobic surface: 306.972  Hydrophilic surface: 51.899
 
 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.