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PUBCHEM-ZINC06521430

 MMsINC code: MMs03779817
Type: Neutral
Formula: C11H14N2O4
SMILES:   O1C(C=CC1N1C=C(C)C(=O)N(C)C1=O)CO
InChI:   InChI=1/C11H14N2O4/c1-7-5-13(11(16)12(2)10(7)15)9-4-3-8(6-14)17-9/h3-5,8-9,14H,6H2,1-2H3/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=35.0691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.243 g/mol  logS: -0.69351  SlogP: 0.0576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190009  Sterimol/B1: 2.34363  Sterimol/B2: 2.87265  Sterimol/B3: 4.58075
  Sterimol/B4: 6.72367  Sterimol/L: 10.6384 
 
 Surface and Volume Properties
  Accessible surface: 419.694  Positive charged surface: 292.142  Negative charged surface: 127.552  Volume: 213.75
  Hydrophobic surface: 278.394  Hydrophilic surface: 141.3
 
 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.