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PUBCHEM-ZINC05841696

 MMsINC code: MMs03411135
Type: Neutral
Formula: C7H16O
SMILES:   OCC(CCC)CC
InChI:   InChI=1/C7H16O/c1-3-5-7(4-2)6-8/h7-8H,3-6H2,1-2H3/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.204 g/mol  logS: -1.66441  SlogP: 1.805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13916  Sterimol/B1: 2.80413  Sterimol/B2: 3.02322  Sterimol/B3: 3.51569
  Sterimol/B4: 5.01027  Sterimol/L: 9.73672 
 
 Surface and Volume Properties
  Accessible surface: 334.637  Positive charged surface: 261.349  Negative charged surface: 73.2884  Volume: 142.375
  Hydrophobic surface: 241.103  Hydrophilic surface: 93.534
 
 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.