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PUBCHEM-ZINC03870921

 MMsINC code: MMs03080050
Type: Ionized
Formula: C10H16NO4-
SMILES:   O=C([O-])C1[NH2+]CC(C(C)C)C1CC(=O)[O-]
InChI:   InChI=1/C10H17NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h5-7,9,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)/p-1/t6-,7+,9+/m1/s1

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Potential Energy
Epot(MMFF94)=36.3197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.241 g/mol  logS: -1.38674  SlogP: -3.2897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234076  Sterimol/B1: 2.3979  Sterimol/B2: 4.33551  Sterimol/B3: 4.76341
  Sterimol/B4: 4.86206  Sterimol/L: 10.9414 
 
 Surface and Volume Properties
  Accessible surface: 391.858  Positive charged surface: 232.456  Negative charged surface: 159.402  Volume: 201.25
  Hydrophobic surface: 166.543  Hydrophilic surface: 225.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  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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Parent related molecule:


MMs03080049
PUBCHEM-ZINC03870921