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PUBCHEM-ZINC06521233

 MMsINC code: MMs03779638
Type: Neutral
Formula: C11H14N2O4
SMILES:   O1C(CC=CC1N1C=C(C)C(=O)NC1=O)CO
InChI:   InChI=1/C11H14N2O4/c1-7-5-13(11(16)12-10(7)15)9-4-2-3-8(6-14)17-9/h2,4-5,8-9,14H,3,6H2,1H3,(H,12,15,16)/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=21.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.243 g/mol  logS: -0.68142  SlogP: 0.1055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104776  Sterimol/B1: 2.6208  Sterimol/B2: 3.84301  Sterimol/B3: 3.89923
  Sterimol/B4: 4.36087  Sterimol/L: 13.0791 
 
 Surface and Volume Properties
  Accessible surface: 437.477  Positive charged surface: 293.718  Negative charged surface: 143.759  Volume: 213.75
  Hydrophobic surface: 248.428  Hydrophilic surface: 189.049
 
 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.