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APOLLO-ZINC04293721

 MMsINC code: MMs00058816
Type: Neutral
Formula: C9H12N2O6
SMILES:   o1nc(OCC(O)=O)c(CC(N)C(O)=O)c1C
InChI:   InChI=1/C9H12N2O6/c1-4-5(2-6(10)9(14)15)8(11-17-4)16-3-7(12)13/h6H,2-3,10H2,1H3,(H,12,13)(H,14,15)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=48.0486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.203 g/mol  logS: -0.42433  SlogP: -0.59921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697984  Sterimol/B1: 2.2373  Sterimol/B2: 2.92641  Sterimol/B3: 3.22135
  Sterimol/B4: 7.68929  Sterimol/L: 12.9194 
 
 Surface and Volume Properties
  Accessible surface: 444.551  Positive charged surface: 271.055  Negative charged surface: 173.496  Volume: 204.5
  Hydrophobic surface: 182.519  Hydrophilic surface: 262.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs00058817
APOLLO-ZINC04293721