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APOLLO-ZINC00162614

 MMsINC code: MMs00046757
Type: Neutral
Formula: C6H15NO
SMILES:   OCC(N)C(C)(C)C
InChI:   InChI=1/C6H15NO/c1-6(2,3)5(7)4-8/h5,8H,4,7H2,1-3H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: -0.01188  SlogP: 0.3521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.379597  Sterimol/B1: 1.969  Sterimol/B2: 3.64775  Sterimol/B3: 3.77059
  Sterimol/B4: 4.73246  Sterimol/L: 9.31849 
 
 Surface and Volume Properties
  Accessible surface: 308.404  Positive charged surface: 229.014  Negative charged surface: 79.3897  Volume: 134.625
  Hydrophobic surface: 160.226  Hydrophilic surface: 148.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs00046758
APOLLO-ZINC00162614