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PUBCHEM-ZINC04097656

 MMsINC code: MMs03090548
Type: Neutral
Formula: C9H9NO5
SMILES:   OC(=O)C1N=C(C/C(/C1)=C/C=O)C(O)=O
InChI:   InChI=1/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-2,6H,3-4H2,(H,12,13)(H,14,15)/b5-1+/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=68.6396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.173 g/mol  logS: -0.46898  SlogP: -0.1157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0833161  Sterimol/B1: 2.53566  Sterimol/B2: 3.41572  Sterimol/B3: 4.80312
  Sterimol/B4: 5.28728  Sterimol/L: 11.8929 
 
 Surface and Volume Properties
  Accessible surface: 394.596  Positive charged surface: 230.351  Negative charged surface: 164.245  Volume: 178
  Hydrophobic surface: 118.468  Hydrophilic surface: 276.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03090549
PUBCHEM-ZINC04097656