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NCID-ZINC04963858

 MMsINC code: MMs02420503
Type: Neutral
Formula: C11H15NO7
SMILES:   O(C(=O)C)C1C(OC(=O)C)C(CC1C(=O)N)C(O)=O
InChI:   InChI=1/C11H15NO7/c1-4(13)18-8-6(10(12)15)3-7(11(16)17)9(8)19-5(2)14/h6-9H,3H2,1-2H3,(H2,12,15)(H,16,17)/t6-,7-,8+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=30.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.241 g/mol  logS: -0.55957  SlogP: -0.9442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166083  Sterimol/B1: 3.25418  Sterimol/B2: 3.39079  Sterimol/B3: 6.06261
  Sterimol/B4: 6.1946  Sterimol/L: 12.7448 
 
 Surface and Volume Properties
  Accessible surface: 471.614  Positive charged surface: 308.891  Negative charged surface: 162.723  Volume: 232.25
  Hydrophobic surface: 247.51  Hydrophilic surface: 224.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02420504
NCID-ZINC04963858