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PUBCHEM-ZINC03175561

 MMsINC code: MMs03005281
Type: Ionized
Formula: C10H15NO5-2
SMILES:   O=C(NC(CC(C)C)C(=O)[O-])CCC(=O)[O-]
InChI:   InChI=1/C10H17NO5/c1-6(2)5-7(10(15)16)11-8(12)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)=26.9045 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: 0.139184  Sterimol/B1: 2.51243  Sterimol/B2: 2.5696  Sterimol/B3: 4.66102
  Sterimol/B4: 7.01822  Sterimol/L: 12.9162 
 
 Surface and Volume Properties
  Accessible surface: 443.989  Positive charged surface: 250.337  Negative charged surface: 193.652  Volume: 212.875
  Hydrophobic surface: 198.756  Hydrophilic surface: 245.233
 
 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:


MMs03005280
PUBCHEM-ZINC03175561