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NCID-ZINC01672466

 MMsINC code: MMs02308522
Type: Ionized
Formula: C8H20NO+
SMILES:   OC(CCC[NH2+]C(C)C)C
InChI:   InChI=1/C8H19NO/c1-7(2)9-6-4-5-8(3)10/h7-10H,4-6H2,1-3H3/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.69606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.254 g/mol  logS: -0.51572  SlogP: 0.1192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580341  Sterimol/B1: 2.25093  Sterimol/B2: 2.88226  Sterimol/B3: 3.09157
  Sterimol/B4: 4.89887  Sterimol/L: 13.4417 
 
 Surface and Volume Properties
  Accessible surface: 395.063  Positive charged surface: 313.813  Negative charged surface: 81.2506  Volume: 177.5
  Hydrophobic surface: 271.799  Hydrophilic surface: 123.264
 
 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:


MMs02308521
NCID-ZINC01672466