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ACROSORGANICS-ZINC01715386

 MMsINC code: MMs00011577
Type: Ionized
Formula: C6H12NO3-
SMILES:   OC(C(C)C)C(N)C(=O)[O-]
InChI:   InChI=1/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/p-1/t4-,5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.166 g/mol  logS: -0.0664  SlogP: -1.9195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249821  Sterimol/B1: 2.41268  Sterimol/B2: 2.94537  Sterimol/B3: 4.02329
  Sterimol/B4: 4.043  Sterimol/L: 10.2441 
 
 Surface and Volume Properties
  Accessible surface: 319.574  Positive charged surface: 199.866  Negative charged surface: 119.707  Volume: 140.625
  Hydrophobic surface: 132.572  Hydrophilic surface: 187.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs00011576
ACROSORGANICS-ZINC01715386