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ACROSORGANICS-ZINC03079340

 MMsINC code: MMs00014986
Type: Ionized
Formula: C7H15NO3
SMILES:   OC(CC(=O)[O-])C[N+](C)(C)C
InChI:   InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.8049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.201 g/mol  logS: 0.70628  SlogP: -1.8065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199243  Sterimol/B1: 2.02607  Sterimol/B2: 3.0073  Sterimol/B3: 3.80289
  Sterimol/B4: 4.77007  Sterimol/L: 11.3617 
 
 Surface and Volume Properties
  Accessible surface: 350.863  Positive charged surface: 272.755  Negative charged surface: 78.1075  Volume: 164
  Hydrophobic surface: 185.343  Hydrophilic surface: 165.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 1
  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:


MMs00014985
ACROSORGANICS-ZINC03079340