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NCID-ZINC05124394

 MMsINC code: MMs02443575
Type: Neutral
Formula: C9H13NO5
SMILES:   O=C1NC(C(O)=O)C(C(C)C)C1C(O)=O
InChI:   InChI=1/C9H13NO5/c1-3(2)4-5(8(12)13)7(11)10-6(4)9(14)15/h3-6H,1-2H3,(H,10,11)(H,12,13)(H,14,15)/t4-,5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=41.6366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.205 g/mol  logS: -1.09409  SlogP: -0.4576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.374819  Sterimol/B1: 2.17466  Sterimol/B2: 3.21247  Sterimol/B3: 4.35694
  Sterimol/B4: 6.35543  Sterimol/L: 10.6938 
 
 Surface and Volume Properties
  Accessible surface: 379.903  Positive charged surface: 228.638  Negative charged surface: 151.264  Volume: 183.75
  Hydrophobic surface: 115.783  Hydrophilic surface: 264.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02443576
NCID-ZINC05124394