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ACROSORGANICS-ZINC03079340

 MMsINC code: MMs00014985
Type: Neutral
Formula: C7H16NO3+
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/p+1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=47.6578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.209 g/mol  logS: 0.96673  SlogP: -0.4718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183737  Sterimol/B1: 1.969  Sterimol/B2: 3.10906  Sterimol/B3: 3.49666
  Sterimol/B4: 4.6598  Sterimol/L: 11.7484 
 
 Surface and Volume Properties
  Accessible surface: 357.903  Positive charged surface: 296.596  Negative charged surface: 61.3074  Volume: 162.375
  Hydrophobic surface: 181.389  Hydrophilic surface: 176.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00014986
ACROSORGANICS-ZINC03079340