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PUBCHEM-ZINC05157327

 MMsINC code: MMs03213779
Type: Ionized
Formula: C8H13N2O4-
SMILES:   O=C([O-])C1(NC1)CCCC([NH3+])C(=O)[O-]
InChI:   InChI=1/C8H14N2O4/c9-5(6(11)12)2-1-3-8(4-10-8)7(13)14/h5,10H,1-4,9H2,(H,11,12)(H,13,14)/p-1/t5-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=28.4435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.202 g/mol  logS: -0.29118  SlogP: -4.391  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0779153  Sterimol/B1: 3.04382  Sterimol/B2: 3.08937  Sterimol/B3: 3.24783
  Sterimol/B4: 4.74666  Sterimol/L: 12.6996 
 
 Surface and Volume Properties
  Accessible surface: 398.838  Positive charged surface: 226.697  Negative charged surface: 172.141  Volume: 181.375
  Hydrophobic surface: 148.968  Hydrophilic surface: 249.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03213778
PUBCHEM-ZINC05157327