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PUBCHEM-ZINC05962407

 MMsINC code: MMs03462677
Type: Neutral
Formula: C8H17NO
SMILES:   OC(C)(C)C1NCCCC1
InChI:   InChI=1/C8H17NO/c1-8(2,10)7-5-3-4-6-9-7/h7,9-10H,3-6H2,1-2H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.56351  SlogP: 0.8994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193016  Sterimol/B1: 2.37432  Sterimol/B2: 2.75444  Sterimol/B3: 3.69614
  Sterimol/B4: 4.96474  Sterimol/L: 10.0391 
 
 Surface and Volume Properties
  Accessible surface: 341.851  Positive charged surface: 265.911  Negative charged surface: 75.94  Volume: 160
  Hydrophobic surface: 262.136  Hydrophilic surface: 79.715
 
 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


MMs03462678
PUBCHEM-ZINC05962407