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IBS-ZINC02150836

 MMsINC code: MMs01795864
Type: Ionized
Formula: C7H13NO3
SMILES:   OC1C[N+](CC1C(=O)[O-])(C)C
InChI:   InChI=1/C7H13NO3/c1-8(2)3-5(7(10)11)6(9)4-8/h5-6,9H,3-4H2,1-2H3/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.27619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: 0.68288  SlogP: -2.1966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308339  Sterimol/B1: 2.3965  Sterimol/B2: 3.77354  Sterimol/B3: 3.93368
  Sterimol/B4: 4.81638  Sterimol/L: 9.57698 
 
 Surface and Volume Properties
  Accessible surface: 326.753  Positive charged surface: 246.714  Negative charged surface: 80.0387  Volume: 151.375
  Hydrophobic surface: 166.243  Hydrophilic surface: 160.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs01795863
IBS-ZINC02150836