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NCID-ZINC01672466

 MMsINC code: MMs02308521
Type: Neutral
Formula: C8H19NO
SMILES:   OC(CCCNC(C)C)C
InChI:   InChI=1/C8H19NO/c1-7(2)9-6-4-5-8(3)10/h7-10H,4-6H2,1-3H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.41212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.246 g/mol  logS: -0.54011  SlogP: 1.1454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605914  Sterimol/B1: 2.24669  Sterimol/B2: 2.53609  Sterimol/B3: 3.29328
  Sterimol/B4: 4.71605  Sterimol/L: 13.2851 
 
 Surface and Volume Properties
  Accessible surface: 395.761  Positive charged surface: 305.241  Negative charged surface: 90.5205  Volume: 174.75
  Hydrophobic surface: 272.491  Hydrophilic surface: 123.27
 
 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


MMs02308522
NCID-ZINC01672466