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PUBCHEM-ZINC05167203

 MMsINC code: MMs03219458
Type: Ionized
Formula: C9H12NO5-
SMILES:   O=C(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-]
InChI:   InChI=1/C9H13NO5/c1-4(11)6-3-10-8(9(14)15)5(6)2-7(12)13/h5-6,8,10H,2-3H2,1H3,(H,12,13)(H,14,15)/p-1/t5-,6+,8-/m0/s1

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Potential Energy
Epot(MMFF94)=17.7575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.197 g/mol  logS: -0.04795  SlogP: -4.3567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217766  Sterimol/B1: 2.84321  Sterimol/B2: 2.98164  Sterimol/B3: 3.86947
  Sterimol/B4: 5.9399  Sterimol/L: 10.1703 
 
 Surface and Volume Properties
  Accessible surface: 374.071  Positive charged surface: 207.853  Negative charged surface: 166.218  Volume: 184.875
  Hydrophobic surface: 151.667  Hydrophilic surface: 222.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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MMs03219457
PUBCHEM-ZINC05167203