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ACROSORGANICS-ZINC04282960

 MMsINC code: MMs00017859
Type: Ionized
Formula: C7H14NO3-
SMILES:   OCC(N)(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C7H15NO3/c1-5(2)3-7(8,4-9)6(10)11/h5,9H,3-4,8H2,1-2H3,(H,10,11)/p-1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.193 g/mol  logS: -0.89507  SlogP: -1.5278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301409  Sterimol/B1: 2.41281  Sterimol/B2: 3.095  Sterimol/B3: 4.32404
  Sterimol/B4: 4.78625  Sterimol/L: 9.50553 
 
 Surface and Volume Properties
  Accessible surface: 338.982  Positive charged surface: 219.341  Negative charged surface: 119.641  Volume: 158
  Hydrophobic surface: 163.092  Hydrophilic surface: 175.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00017858
ACROSORGANICS-ZINC04282960