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PUBCHEM-ZINC02013969

 MMsINC code: MMs02850817
Type: Neutral
Formula: C8H18N2O2
SMILES:   OC(=O)C(NCCCN(C)C)C
InChI:   InChI=1/C8H18N2O2/c1-7(8(11)12)9-5-4-6-10(2)3/h7,9H,4-6H2,1-3H3,(H,11,12)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=25.1691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.244 g/mol  logS: 0.21981  SlogP: 0.0008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860458  Sterimol/B1: 1.97619  Sterimol/B2: 2.37014  Sterimol/B3: 3.76349
  Sterimol/B4: 4.48328  Sterimol/L: 14.0529 
 
 Surface and Volume Properties
  Accessible surface: 413.948  Positive charged surface: 337.637  Negative charged surface: 76.3117  Volume: 187.875
  Hydrophobic surface: 284.423  Hydrophilic surface: 129.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02850818
PUBCHEM-ZINC02013969