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PUBCHEM-ZINC02019771

 MMsINC code: MMs02855385
Type: Neutral
Formula: C7H16O
SMILES:   OCCC(CCC)C
InChI:   InChI=1/C7H16O/c1-3-4-7(2)5-6-8/h7-8H,3-6H2,1-2H3/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.204 g/mol  logS: -1.97786  SlogP: 1.805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940376  Sterimol/B1: 2.8247  Sterimol/B2: 2.82637  Sterimol/B3: 3.03353
  Sterimol/B4: 4.01981  Sterimol/L: 11.8805 
 
 Surface and Volume Properties
  Accessible surface: 336.927  Positive charged surface: 259.956  Negative charged surface: 76.9719  Volume: 143.25
  Hydrophobic surface: 239.919  Hydrophilic surface: 97.008
 
 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.