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ACROSORGANICS-ZINC02386543

 MMsINC code: MMs00013518
Type: Ionized
Formula: C8H18NO3+
SMILES:   O(C(C)(C)C)C(=O)C(O)C([NH3+])C
InChI:   InChI=1/C8H17NO3/c1-5(9)6(10)7(11)12-8(2,3)4/h5-6,10H,9H2,1-4H3/p+1/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=24.9166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.236 g/mol  logS: -0.77198  SlogP: -0.6806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185509  Sterimol/B1: 2.432  Sterimol/B2: 2.67818  Sterimol/B3: 4.53538
  Sterimol/B4: 4.99939  Sterimol/L: 10.9637 
 
 Surface and Volume Properties
  Accessible surface: 386.838  Positive charged surface: 293.577  Negative charged surface: 93.2611  Volume: 185
  Hydrophobic surface: 205.158  Hydrophilic surface: 181.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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:


MMs00013517
ACROSORGANICS-ZINC02386543