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PUBCHEM-ZINC06224297

 MMsINC code: MMs03619328
Type: Neutral
Formula: C8H19NO
SMILES:   OC(CC)CN(CC)CC
InChI:   InChI=1/C8H19NO/c1-4-8(10)7-9(5-2)6-3/h8,10H,4-7H2,1-3H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=37.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.246 g/mol  logS: -0.46929  SlogP: 1.0991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125868  Sterimol/B1: 2.5013  Sterimol/B2: 3.09024  Sterimol/B3: 3.17571
  Sterimol/B4: 4.79556  Sterimol/L: 11.9482 
 
 Surface and Volume Properties
  Accessible surface: 369.278  Positive charged surface: 289.168  Negative charged surface: 80.1104  Volume: 172.625
  Hydrophobic surface: 281.063  Hydrophilic surface: 88.215
 
 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


MMs03619329
PUBCHEM-ZINC06224297