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SIAL-ZINC05273930

 MMsINC code: MMs03927367
Type: Ionized
Formula: C8H12N2O6-2
SMILES:   OC(C(N)C(=O)NC(CC(=O)[O-])C(=O)[O-])C
InChI:   InChI=1/C8H14N2O6/c1-3(11)6(9)7(14)10-4(8(15)16)2-5(12)13/h3-4,6,11H,2,9H2,1H3,(H,10,14)(H,12,13)(H,15,16)/p-2/t3-,4-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=48.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.192 g/mol  logS: 0.02636  SlogP: -4.9308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155455  Sterimol/B1: 2.32802  Sterimol/B2: 3.98115  Sterimol/B3: 4.1723
  Sterimol/B4: 4.85717  Sterimol/L: 12.0595 
 
 Surface and Volume Properties
  Accessible surface: 400.966  Positive charged surface: 206.002  Negative charged surface: 194.964  Volume: 192.125
  Hydrophobic surface: 125.885  Hydrophilic surface: 275.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 4  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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MMs03927366
SIAL-ZINC05273930