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NCID-ZINC01560199

 MMsINC code: MMs02222688
Type: Ionized
Formula: C7H10NO4-
SMILES:   O=C([O-])C1[NH+](C)C(CC1)C(=O)[O-]
InChI:   InChI=1/C7H11NO4/c1-8-4(6(9)10)2-3-5(8)7(11)12/h4-5H,2-3H2,1H3,(H,9,10)(H,11,12)/p-1/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=46.3118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.16 g/mol  logS: -0.529  SlogP: -4.4681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268292  Sterimol/B1: 2.18328  Sterimol/B2: 2.39027  Sterimol/B3: 3.94151
  Sterimol/B4: 5.83753  Sterimol/L: 10.3865 
 
 Surface and Volume Properties
  Accessible surface: 330.872  Positive charged surface: 194.039  Negative charged surface: 136.833  Volume: 152.75
  Hydrophobic surface: 146.651  Hydrophilic surface: 184.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02222687
NCID-ZINC01560199