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PUBCHEM-ZINC06489179

 MMsINC code: MMs03763872
Type: Neutral
Formula: C8H17NO
SMILES:   OC(CC)CN1CCCC1
InChI:   InChI=1/C8H17NO/c1-2-8(10)7-9-5-3-4-6-9/h8,10H,2-7H2,1H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=23.2704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.36725  SlogP: 0.8531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083985  Sterimol/B1: 2.56095  Sterimol/B2: 3.06934  Sterimol/B3: 3.22065
  Sterimol/B4: 3.81485  Sterimol/L: 11.9686 
 
 Surface and Volume Properties
  Accessible surface: 361.239  Positive charged surface: 297.418  Negative charged surface: 63.8212  Volume: 164.5
  Hydrophobic surface: 306.929  Hydrophilic surface: 54.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03763873
PUBCHEM-ZINC06489179