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PUBCHEM-ZINC05158408

 MMsINC code: MMs03214658
Type: Ionized
Formula: C10H12NO5-
SMILES:   O=C(C(=O)[O-])C1C(C[NH2+]C1C(=O)[O-])C(C)=C
InChI:   InChI=1/C10H13NO5/c1-4(2)5-3-11-7(9(13)14)6(5)8(12)10(15)16/h5-7,11H,1,3H2,2H3,(H,13,14)(H,15,16)/p-1/t5-,6+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=47.9416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.208 g/mol  logS: -0.9789  SlogP: -4.1906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.419854  Sterimol/B1: 2.67987  Sterimol/B2: 3.22023  Sterimol/B3: 5.15683
  Sterimol/B4: 5.51529  Sterimol/L: 9.97876 
 
 Surface and Volume Properties
  Accessible surface: 392.639  Positive charged surface: 203.272  Negative charged surface: 189.367  Volume: 199.375
  Hydrophobic surface: 147.182  Hydrophilic surface: 245.457
 
 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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Parent related molecule:


MMs03214657
PUBCHEM-ZINC05158408