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PUBCHEM-ZINC05712969

 MMsINC code: MMs03355805
Type: Neutral
Formula: C11H16N2O7
SMILES:   O1C(=O)C(=O)N2C(C(NC(=O)C)C(O)C2)C1C(O)CO
InChI:   InChI=1/C11H16N2O7/c1-4(15)12-7-5(16)2-13-8(7)9(6(17)3-14)20-11(19)10(13)18/h5-9,14,16-17H,2-3H2,1H3,(H,12,15)/t5-,6-,7+,8+,9+/m0/s1

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Potential Energy
Epot(MMFF94)=124.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.256 g/mol  logS: 0.06472  SlogP: -3.6586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103612  Sterimol/B1: 2.29601  Sterimol/B2: 3.04694  Sterimol/B3: 3.3187
  Sterimol/B4: 8.00173  Sterimol/L: 11.9781 
 
 Surface and Volume Properties
  Accessible surface: 469.139  Positive charged surface: 298.611  Negative charged surface: 170.527  Volume: 239.125
  Hydrophobic surface: 212.243  Hydrophilic surface: 256.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.