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NCID-ZINC05004532

 MMsINC code: MMs02426756
Type: Ionized
Formula: C10H13N2O6-
SMILES:   O1C2C(N(C)C1=O)C(O)C1N(C)C(OC1C2[O-])=O
InChI:   InChI=1/C10H13N2O6/c1-11-3-5(13)4-8(18-10(16)12(4)2)6(14)7(3)17-9(11)15/h3-8,13H,1-2H3/q-1/t3-,4+,5-,6-,7+,8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.222 g/mol  logS: 0.0097  SlogP: -1.2016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835154  Sterimol/B1: 2.19014  Sterimol/B2: 2.75027  Sterimol/B3: 3.01965
  Sterimol/B4: 7.33052  Sterimol/L: 12.6312 
 
 Surface and Volume Properties
  Accessible surface: 410.859  Positive charged surface: 266.081  Negative charged surface: 144.777  Volume: 209
  Hydrophobic surface: 214.477  Hydrophilic surface: 196.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02426755
NCID-ZINC05004532