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PUBCHEM-ZINC05274097

 MMsINC code: MMs03229287
Type: Neutral
Formula: C9H18N2O4
SMILES:   OC(C(NC(=O)C(N)C(C)C)C(O)=O)C
InChI:   InChI=1/C9H18N2O4/c1-4(2)6(10)8(13)11-7(5(3)12)9(14)15/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)/t5-,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=63.8405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.253 g/mol  logS: -0.30573  SlogP: -1.0801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181882  Sterimol/B1: 2.47182  Sterimol/B2: 3.64335  Sterimol/B3: 4.7103
  Sterimol/B4: 5.46923  Sterimol/L: 11.8826 
 
 Surface and Volume Properties
  Accessible surface: 414.388  Positive charged surface: 275.643  Negative charged surface: 138.745  Volume: 206.75
  Hydrophobic surface: 157.659  Hydrophilic surface: 256.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.