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NCID-ZINC05432072

 MMsINC code: MMs02461229
Type: Ionized
Formula: C8H10NO3-
SMILES:   O=C([O-])C1N(CCC1)C(=O)C=C
InChI:   InChI=1/C8H11NO3/c1-2-7(10)9-5-3-4-6(9)8(11)12/h2,6H,1,3-5H2,(H,11,12)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=38.6785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.172 g/mol  logS: -0.96202  SlogP: -1.0867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122324  Sterimol/B1: 2.74825  Sterimol/B2: 3.73128  Sterimol/B3: 3.9019
  Sterimol/B4: 4.69954  Sterimol/L: 10.64 
 
 Surface and Volume Properties
  Accessible surface: 352.559  Positive charged surface: 197.451  Negative charged surface: 155.108  Volume: 158.875
  Hydrophobic surface: 204.541  Hydrophilic surface: 148.018
 
 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:


MMs02461228
NCID-ZINC05432072