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PUBCHEM-ZINC05434453

 MMsINC code: MMs03268937
Type: Neutral
Formula: C7H14N2O3
SMILES:   OC1C(NC(=O)C)CNCC1O
InChI:   InChI=1/C7H14N2O3/c1-4(10)9-5-2-8-3-6(11)7(5)12/h5-8,11-12H,2-3H2,1H3,(H,9,10)/t5-,6+,7+/m0/s1

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Potential Energy
Epot(MMFF94)=38.1234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.2 g/mol  logS: 0.71883  SlogP: -2.1839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987499  Sterimol/B1: 2.84573  Sterimol/B2: 3.19468  Sterimol/B3: 3.97219
  Sterimol/B4: 4.10396  Sterimol/L: 11.6549 
 
 Surface and Volume Properties
  Accessible surface: 363.579  Positive charged surface: 271.546  Negative charged surface: 92.0324  Volume: 163.625
  Hydrophobic surface: 200.423  Hydrophilic surface: 163.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.