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PUBCHEM-ZINC05157190

 MMsINC code: MMs03213655
Type: Neutral
Formula: C10H11NO4
SMILES:   OC1C=CC2(CC(NC2=O)C(O)=O)C=C1
InChI:   InChI=1/C10H11NO4/c12-6-1-3-10(4-2-6)5-7(8(13)14)11-9(10)15/h1-4,6-7,12H,5H2,(H,11,15)(H,13,14)/t6-,7-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=43.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.201 g/mol  logS: -0.69854  SlogP: -0.5672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203599  Sterimol/B1: 2.36107  Sterimol/B2: 3.96621  Sterimol/B3: 4.2258
  Sterimol/B4: 4.54022  Sterimol/L: 10.0871 
 
 Surface and Volume Properties
  Accessible surface: 379.165  Positive charged surface: 239.299  Negative charged surface: 139.866  Volume: 184
  Hydrophobic surface: 138.319  Hydrophilic surface: 240.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03213656
PUBCHEM-ZINC05157190