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NCID-ZINC01615392

 MMsINC code: MMs02265064
Type: Neutral
Formula: C8H17NO
SMILES:   OC1CCC(NC1)CCC
InChI:   InChI=1/C8H17NO/c1-2-3-7-4-5-8(10)6-9-7/h7-10H,2-6H2,1H3/t7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.75152  SlogP: 0.8994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955118  Sterimol/B1: 2.74218  Sterimol/B2: 3.0476  Sterimol/B3: 3.49579
  Sterimol/B4: 4.09101  Sterimol/L: 11.8372 
 
 Surface and Volume Properties
  Accessible surface: 357.879  Positive charged surface: 291.244  Negative charged surface: 66.635  Volume: 161
  Hydrophobic surface: 268.381  Hydrophilic surface: 89.498
 
 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


MMs02265065
NCID-ZINC01615392