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AURORAFEINCHEMIE-ZINC04027545

 MMsINC code: MMs00462256
Type: Neutral
Formula: C7H14NO3+
SMILES:   OC1C[N+](CC1C(O)=O)(C)C
InChI:   InChI=1/C7H13NO3/c1-8(2)3-5(7(10)11)6(9)4-8/h5-6,9H,3-4H2,1-2H3/p+1/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=30.3781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.193 g/mol  logS: 0.94333  SlogP: -0.8619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266506  Sterimol/B1: 2.47724  Sterimol/B2: 3.56987  Sterimol/B3: 4.51387
  Sterimol/B4: 4.51922  Sterimol/L: 10.2066 
 
 Surface and Volume Properties
  Accessible surface: 340.929  Positive charged surface: 280.158  Negative charged surface: 60.7712  Volume: 155.375
  Hydrophobic surface: 160.289  Hydrophilic surface: 180.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00462257
AURORAFEINCHEMIE-ZINC04027545