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CHEMBRIDGE-ZINC00137884

 MMsINC code: MMs00590875
Type: Neutral
Formula: C10H12N2O4
SMILES:   O1C(C=CC1N1C=C(C)C(=O)NC1=O)CO
InChI:   InChI=1/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=27.1564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.216 g/mol  logS: -0.7995  SlogP: -0.2846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18419  Sterimol/B1: 2.79385  Sterimol/B2: 3.64779  Sterimol/B3: 4.47859
  Sterimol/B4: 4.97178  Sterimol/L: 10.9745 
 
 Surface and Volume Properties
  Accessible surface: 395.266  Positive charged surface: 254.113  Negative charged surface: 141.153  Volume: 196.5
  Hydrophobic surface: 207.463  Hydrophilic surface: 187.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.