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NCID-ZINC04202331

 MMsINC code: MMs02383009
Type: Ionized
Formula: C8H12NO4-
SMILES:   O=C([O-])C1([NH3+])CCC(CC1)C(=O)[O-]
InChI:   InChI=1/C8H13NO4/c9-8(7(12)13)3-1-5(2-4-8)6(10)11/h5H,1-4,9H2,(H,10,11)(H,12,13)/p-1/t5-,8+

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Potential Energy
Epot(MMFF94)=21.5742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.187 g/mol  logS: -0.48249  SlogP: -3.3429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317786  Sterimol/B1: 2.3676  Sterimol/B2: 3.42389  Sterimol/B3: 3.65884
  Sterimol/B4: 4.92294  Sterimol/L: 11.1831 
 
 Surface and Volume Properties
  Accessible surface: 342.049  Positive charged surface: 198.603  Negative charged surface: 143.446  Volume: 165.875
  Hydrophobic surface: 143.621  Hydrophilic surface: 198.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02383008
NCID-ZINC04202331