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NCID-ZINC04983347

 MMsINC code: MMs02423710
Type: Neutral
Formula: C11H12N2O4
SMILES:   O1C(N2C=CC(=O)NC2=O)C(CC)=C(C)C1=O
InChI:   InChI=1/C11H12N2O4/c1-3-7-6(2)10(15)17-9(7)13-5-4-8(14)12-11(13)16/h4-5,9H,3H2,1-2H3,(H,12,14,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=-15.8592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.227 g/mol  logS: -1.79974  SlogP: 0.6613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174207  Sterimol/B1: 2.3195  Sterimol/B2: 3.04792  Sterimol/B3: 3.77444
  Sterimol/B4: 7.04163  Sterimol/L: 11.8884 
 
 Surface and Volume Properties
  Accessible surface: 414.706  Positive charged surface: 230.944  Negative charged surface: 183.762  Volume: 210.375
  Hydrophobic surface: 220.875  Hydrophilic surface: 193.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.