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NCID-ZINC01716704

 MMsINC code: MMs02342276
Type: Ionized
Formula: C8H20NO+
SMILES:   OCC[NH2+]C(CC(C)C)C
InChI:   InChI=1/C8H19NO/c1-7(2)6-8(3)9-4-5-10/h7-10H,4-6H2,1-3H3/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.254 g/mol  logS: -1.01718  SlogP: -0.0233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173895  Sterimol/B1: 2.52913  Sterimol/B2: 3.74765  Sterimol/B3: 4.18085
  Sterimol/B4: 5.31166  Sterimol/L: 10.8069 
 
 Surface and Volume Properties
  Accessible surface: 377.593  Positive charged surface: 314.519  Negative charged surface: 63.0735  Volume: 176.125
  Hydrophobic surface: 268.223  Hydrophilic surface: 109.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02342275
NCID-ZINC01716704