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PUBCHEM-ZINC06037861

 MMsINC code: MMs03507936
Type: Neutral
Formula: C8H17NO
SMILES:   OC1CC(NCC1C)(C)C
InChI:   InChI=1/C8H17NO/c1-6-5-9-8(2,3)4-7(6)10/h6-7,9-10H,4-5H2,1-3H3/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.56351  SlogP: 0.7553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269552  Sterimol/B1: 3.22003  Sterimol/B2: 3.36394  Sterimol/B3: 3.45367
  Sterimol/B4: 4.67318  Sterimol/L: 9.796 
 
 Surface and Volume Properties
  Accessible surface: 336.28  Positive charged surface: 257.678  Negative charged surface: 78.602  Volume: 159.625
  Hydrophobic surface: 217.847  Hydrophilic surface: 118.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03507937
PUBCHEM-ZINC06037861