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NCID-ZINC01557039

 MMsINC code: MMs02220326
Type: Neutral
Formula: C9H10N2O4
SMILES:   OC(=O)c1nc(cc(N(C)C)c1)C(O)=O
InChI:   InChI=1/C9H10N2O4/c1-11(2)5-3-6(8(12)13)10-7(4-5)9(14)15/h3-4H,1-2H3,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=66.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -0.29879  SlogP: 0.544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201685  Sterimol/B1: 2.51394  Sterimol/B2: 2.51831  Sterimol/B3: 3.96492
  Sterimol/B4: 6.50317  Sterimol/L: 10.5639 
 
 Surface and Volume Properties
  Accessible surface: 404.126  Positive charged surface: 277.645  Negative charged surface: 126.48  Volume: 184.125
  Hydrophobic surface: 179.94  Hydrophilic surface: 224.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02220327
NCID-ZINC01557039