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PUBCHEM-ZINC05761060

 MMsINC code: MMs03374293
Type: Ionized
Formula: C9H15N2O6-
SMILES:   O(NC(=O)C([NH3+])C(C)C)C(CC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/p-1/t5-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=40.4969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.227 g/mol  logS: -0.80989  SlogP: -4.4408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084591  Sterimol/B1: 2.64721  Sterimol/B2: 2.71154  Sterimol/B3: 3.86976
  Sterimol/B4: 5.57505  Sterimol/L: 13.0333 
 
 Surface and Volume Properties
  Accessible surface: 451.594  Positive charged surface: 256.006  Negative charged surface: 195.588  Volume: 214.625
  Hydrophobic surface: 156.496  Hydrophilic surface: 295.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 1
  Chiral centers: 2
 
 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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MMs03374292
PUBCHEM-ZINC05761060