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NCID-ZINC01592397

 MMsINC code: MMs02246941
Type: Neutral
Formula: C7H16O
SMILES:   OC(C(CC)C)CC
InChI:   InChI=1/C7H16O/c1-4-6(3)7(8)5-2/h6-8H,4-5H2,1-3H3/t6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.204 g/mol  logS: -1.16295  SlogP: 1.8034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122736  Sterimol/B1: 2.80838  Sterimol/B2: 3.16076  Sterimol/B3: 3.32659
  Sterimol/B4: 3.86981  Sterimol/L: 10.8743 
 
 Surface and Volume Properties
  Accessible surface: 322.043  Positive charged surface: 236.862  Negative charged surface: 85.1813  Volume: 142.125
  Hydrophobic surface: 223.842  Hydrophilic surface: 98.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.