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AURORAFEINCHEMIE-ZINC04081019

 MMsINC code: MMs00466892
Type: Ionized
Formula: C7H13NO3
SMILES:   OC1CC([N+](C1)(C)C)C(=O)[O-]
InChI:   InChI=1/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=51.0911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: 0.23759  SlogP: -2.0541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.430292  Sterimol/B1: 2.4959  Sterimol/B2: 2.56655  Sterimol/B3: 4.35557
  Sterimol/B4: 5.93458  Sterimol/L: 8.8633 
 
 Surface and Volume Properties
  Accessible surface: 331.063  Positive charged surface: 244.824  Negative charged surface: 86.2396  Volume: 154.625
  Hydrophobic surface: 164.983  Hydrophilic surface: 166.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs00466891
AURORAFEINCHEMIE-ZINC04081019