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AURORAFEINCHEMIE-ZINC02560752

 MMsINC code: MMs00454778
Type: Ionized
Formula: C6H16NO2+
SMILES:   OC(C[NH2+]C(C)C)CO
InChI:   InChI=1/C6H15NO2/c1-5(2)7-3-6(9)4-8/h5-9H,3-4H2,1-2H3/p+1/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.199 g/mol  logS: 0.41757  SlogP: -1.6886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122125  Sterimol/B1: 2.19308  Sterimol/B2: 2.85886  Sterimol/B3: 3.62038
  Sterimol/B4: 4.75214  Sterimol/L: 11.7321 
 
 Surface and Volume Properties
  Accessible surface: 347.92  Positive charged surface: 281.589  Negative charged surface: 66.3315  Volume: 148.25
  Hydrophobic surface: 208.675  Hydrophilic surface: 139.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00454777
AURORAFEINCHEMIE-ZINC02560752