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NCID-ZINC01712174

 MMsINC code: MMs02338964
Type: Ionized
Formula: C7H12NO4-
SMILES:   O=C([O-])C([NH3+])(CCCC(=O)[O-])C
InChI:   InChI=1/C7H13NO4/c1-7(8,6(11)12)4-2-3-5(9)10/h2-4,8H2,1H3,(H,9,10)(H,11,12)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=16.1847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.176 g/mol  logS: -0.38276  SlogP: -3.3429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200846  Sterimol/B1: 2.27424  Sterimol/B2: 2.94303  Sterimol/B3: 4.4685
  Sterimol/B4: 4.47259  Sterimol/L: 11.6864 
 
 Surface and Volume Properties
  Accessible surface: 358.289  Positive charged surface: 205.443  Negative charged surface: 152.846  Volume: 158.625
  Hydrophobic surface: 120.741  Hydrophilic surface: 237.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02338963
NCID-ZINC01712174