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NCID-ZINC00405594

 MMsINC code: MMs02216747
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(NC(C)(C)C)C(C)C
InChI:   InChI=1/C8H17NO/c1-6(2)7(10)9-8(3,4)5/h6H,1-5H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -1.15564  SlogP: 1.5571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173997  Sterimol/B1: 2.55686  Sterimol/B2: 3.24394  Sterimol/B3: 3.47038
  Sterimol/B4: 4.64221  Sterimol/L: 10.7855 
 
 Surface and Volume Properties
  Accessible surface: 360.489  Positive charged surface: 257.463  Negative charged surface: 103.025  Volume: 166.375
  Hydrophobic surface: 246.258  Hydrophilic surface: 114.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.