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PUBCHEM-ZINC06363270

 MMsINC code: MMs03687503
Type: Ionized
Formula: C8H12NO3-
SMILES:   O=C([O-])C1N(CCCC1)C(=O)C
InChI:   InChI=1/C8H13NO3/c1-6(10)9-5-3-2-4-7(9)8(11)12/h7H,2-5H2,1H3,(H,11,12)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=34.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.188 g/mol  logS: -0.67492  SlogP: -0.8627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230878  Sterimol/B1: 3.36853  Sterimol/B2: 3.85539  Sterimol/B3: 4.03872
  Sterimol/B4: 4.46685  Sterimol/L: 9.97334 
 
 Surface and Volume Properties
  Accessible surface: 349.934  Positive charged surface: 216.147  Negative charged surface: 133.787  Volume: 160.875
  Hydrophobic surface: 238.059  Hydrophilic surface: 111.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs03687502
PUBCHEM-ZINC06363270