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PUBCHEM-ZINC05360219

 MMsINC code: MMs03248338
Type: Ionized
Formula: C10H15NO5-2
SMILES:   O=C(NC(CCC(=O)[O-])C(=O)[O-])CC(C)C
InChI:   InChI=1/C10H17NO5/c1-6(2)5-8(12)11-7(10(15)16)3-4-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=35.3453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.232 g/mol  logS: -1.59895  SlogP: -2.2027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109248  Sterimol/B1: 2.24952  Sterimol/B2: 4.24483  Sterimol/B3: 4.36056
  Sterimol/B4: 5.79824  Sterimol/L: 12.7151 
 
 Surface and Volume Properties
  Accessible surface: 451.565  Positive charged surface: 252.955  Negative charged surface: 198.61  Volume: 214.875
  Hydrophobic surface: 203.906  Hydrophilic surface: 247.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs03248337
PUBCHEM-ZINC05360219