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MAYBRIDGE-ZINC00227556

 MMsINC code: MMs02147465
Type: Ionized
Formula: C10H16NO3-
SMILES:   O=C([O-])C1N(CCC1)C(=O)C(C)(C)C
InChI:   InChI=1/C10H17NO3/c1-10(2,3)9(14)11-6-4-5-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=53.2668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.242 g/mol  logS: -1.07846  SlogP: -0.2266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194564  Sterimol/B1: 3.38182  Sterimol/B2: 3.61289  Sterimol/B3: 3.72124
  Sterimol/B4: 4.91773  Sterimol/L: 10.8083 
 
 Surface and Volume Properties
  Accessible surface: 391.849  Positive charged surface: 250.323  Negative charged surface: 141.526  Volume: 197
  Hydrophobic surface: 253.263  Hydrophilic surface: 138.586
 
 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:


MMs02147464
MAYBRIDGE-ZINC00227556