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ASINEX-ZINC01533048

 MMsINC code: MMs00255248
Type: Ionized
Formula: C11H10N2O6-2
SMILES:   O=C(NC(CCC(=O)[O-])C(=O)[O-])c1cc([O-])c[nH+]c1
InChI:   InChI=1/C11H12N2O6/c14-7-3-6(4-12-5-7)10(17)13-8(11(18)19)1-2-9(15)16/h3-5,8,14H,1-2H2,(H,13,17)(H,15,16)(H,18,19)/p-2/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=38.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.209 g/mol  logS: -0.74325  SlogP: -2.9771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163056  Sterimol/B1: 2.70102  Sterimol/B2: 4.37088  Sterimol/B3: 4.72012
  Sterimol/B4: 5.3981  Sterimol/L: 12.8129 
 
 Surface and Volume Properties
  Accessible surface: 457.357  Positive charged surface: 224.62  Negative charged surface: 232.738  Volume: 220.375
  Hydrophobic surface: 139.619  Hydrophilic surface: 317.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 5  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00255247
ASINEX-ZINC01533048