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PUBCHEM-ZINC02041883

 MMsINC code: MMs02863297
Type: Neutral
Formula: C8H19NO
SMILES:   OC(CN(CCCC)C)C
InChI:   InChI=1/C8H19NO/c1-4-5-6-9(3)7-8(2)10/h8,10H,4-7H2,1-3H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=25.8173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.246 g/mol  logS: -0.6573  SlogP: 1.0991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891439  Sterimol/B1: 3.13425  Sterimol/B2: 3.1762  Sterimol/B3: 3.52264
  Sterimol/B4: 3.57008  Sterimol/L: 13.3636 
 
 Surface and Volume Properties
  Accessible surface: 386.124  Positive charged surface: 315.691  Negative charged surface: 70.4324  Volume: 172.5
  Hydrophobic surface: 294.804  Hydrophilic surface: 91.32
 
 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


MMs02863298
PUBCHEM-ZINC02041883