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PUBCHEM-ZINC04419461

 MMsINC code: MMs03120360
Type: Neutral
Formula: C12H13NO4
SMILES:   O=C1N(CC(OC)=O)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C12H13NO4/c1-17-8(14)5-13-11(15)9-6-2-3-7(4-6)10(9)12(13)16/h2-3,6-7,9-10H,4-5H2,1H3/t6-,7+,9-,10+

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Potential Energy
Epot(MMFF94)=48.1662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.239 g/mol  logS: -0.94608  SlogP: -0.0335  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132338  Sterimol/B1: 3.23304  Sterimol/B2: 3.95796  Sterimol/B3: 4.00776
  Sterimol/B4: 4.11079  Sterimol/L: 13.6976 
 
 Surface and Volume Properties
  Accessible surface: 424.639  Positive charged surface: 304.431  Negative charged surface: 120.208  Volume: 211.125
  Hydrophobic surface: 299.001  Hydrophilic surface: 125.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.