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NCID-ZINC01639883

 MMsINC code: MMs02282017
Type: Neutral
Formula: C8H17NO
SMILES:   O1CCN(CC1)C(C)(C)C
InChI:   InChI=1/C8H17NO/c1-8(2,3)9-4-6-10-7-5-9/h4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.76154  SlogP: 1.1171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275269  Sterimol/B1: 2.39089  Sterimol/B2: 2.56112  Sterimol/B3: 4.13496
  Sterimol/B4: 4.85548  Sterimol/L: 9.14227 
 
 Surface and Volume Properties
  Accessible surface: 339.581  Positive charged surface: 271.755  Negative charged surface: 67.8253  Volume: 160.625
  Hydrophobic surface: 271.755  Hydrophilic surface: 67.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02282018
NCID-ZINC01639883