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NCID-ZINC01625736

 MMsINC code: MMs02272373
Type: Neutral
Formula: C11H12N2O4
SMILES:   O1C(C)C(=O)C=CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H12N2O4/c1-6-5-13(11(16)12-10(6)15)9-4-3-8(14)7(2)17-9/h3-5,7,9H,1-2H3,(H,12,15,16)/t7-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=16.6101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.227 g/mol  logS: -1.6606  SlogP: 0.3121  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.089954  Sterimol/B1: 2.49296  Sterimol/B2: 3.27835  Sterimol/B3: 3.83389
  Sterimol/B4: 4.75353  Sterimol/L: 13.0156 
 
 Surface and Volume Properties
  Accessible surface: 424.284  Positive charged surface: 253.861  Negative charged surface: 170.424  Volume: 208.625
  Hydrophobic surface: 243.062  Hydrophilic surface: 181.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.