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NCID-ZINC04963855

 MMsINC code: MMs02420500
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+/m1/s1

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Potential Energy
Epot(MMFF94)=30.8759 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: 0.219745  Sterimol/B1: 2.83313  Sterimol/B2: 2.94489  Sterimol/B3: 4.61209
  Sterimol/B4: 7.13498  Sterimol/L: 11.7097 
 
 Surface and Volume Properties
  Accessible surface: 477.949  Positive charged surface: 312.3  Negative charged surface: 165.649  Volume: 235.625
  Hydrophobic surface: 252.281  Hydrophilic surface: 225.668
 
 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


MMs02420501
NCID-ZINC04963855