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SIAL-ZINC04763081

 MMsINC code: MMs03924873
Type: Ionized
Formula: C8H13N2O5-
SMILES:   O=C(NC(CC(=O)[O-])C(=O)[O-])C([NH3+])CC
InChI:   InChI=1/C8H14N2O5/c1-2-4(9)7(13)10-5(8(14)15)3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-1/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=34.3821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.201 g/mol  logS: -0.35356  SlogP: -4.6184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953536  Sterimol/B1: 2.8996  Sterimol/B2: 3.49588  Sterimol/B3: 3.60218
  Sterimol/B4: 5.3954  Sterimol/L: 11.3432 
 
 Surface and Volume Properties
  Accessible surface: 415.89  Positive charged surface: 235.53  Negative charged surface: 180.36  Volume: 192.375
  Hydrophobic surface: 134.032  Hydrophilic surface: 281.858
 
 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:


MMs03924872
SIAL-ZINC04763081