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PUBCHEM-ZINC05923145

 MMsINC code: MMs03444911
Type: Ionized
Formula: C12H21N2O6-
SMILES:   O(\[N+](\[O-])=C\C(=O)NC(C(C)C)C(O)C(CC)C(=O)[O-])C
InChI:   InChI=1/C12H22N2O6/c1-5-8(12(17)18)11(16)10(7(2)3)13-9(15)6-14(19)20-4/h6-8,10-11,16H,5H2,1-4H3,(H,13,15)(H,17,18)/p-1/b14-6+/t8-,10+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=-0.124669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.308 g/mol  logS: -1.73991  SlogP: -1.5933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172793  Sterimol/B1: 2.25261  Sterimol/B2: 2.28748  Sterimol/B3: 5.69789
  Sterimol/B4: 8.4753  Sterimol/L: 13.5696 
 
 Surface and Volume Properties
  Accessible surface: 509.746  Positive charged surface: 314.008  Negative charged surface: 195.739  Volume: 270.5
  Hydrophobic surface: 295.623  Hydrophilic surface: 214.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03444910
PUBCHEM-ZINC05923145