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PUBCHEM-ZINC05497424

 MMsINC code: MMs03286884
Type: Ionized
Formula: C9H10NO5-
SMILES:   O1C2N(C(=O)C2C(O)C)C(C(=O)[O-])=C1C
InChI:   InChI=1/C9H11NO5/c1-3(11)5-7(12)10-6(9(13)14)4(2)15-8(5)10/h3,5,8,11H,1-2H3,(H,13,14)/p-1/t3-,5-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=62.8026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.181 g/mol  logS: -0.63811  SlogP: -1.8367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147663  Sterimol/B1: 2.28555  Sterimol/B2: 3.00962  Sterimol/B3: 4.02752
  Sterimol/B4: 5.61709  Sterimol/L: 11.0931 
 
 Surface and Volume Properties
  Accessible surface: 386.723  Positive charged surface: 175.319  Negative charged surface: 174.511  Volume: 181.75
  Hydrophobic surface: 194.586  Hydrophilic surface: 192.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03286883
PUBCHEM-ZINC05497424