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NCID-ZINC01690971

 MMsINC code: MMs02323151
Type: Neutral
Formula: C8H18NO+
SMILES:   O1CC[N+](CC1)(CC)CC
InChI:   InChI=1/C8H18NO/c1-3-9(4-2)5-7-10-8-6-9/h3-8H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.238 g/mol  logS: -0.30395  SlogP: 0.8732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.496385  Sterimol/B1: 3.33354  Sterimol/B2: 3.46978  Sterimol/B3: 3.75846
  Sterimol/B4: 5.43378  Sterimol/L: 8.77429 
 
 Surface and Volume Properties
  Accessible surface: 323.671  Positive charged surface: 269.425  Negative charged surface: 54.2461  Volume: 161.5
  Hydrophobic surface: 254.487  Hydrophilic surface: 69.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.