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NCID-ZINC01557598

 MMsINC code: MMs02220736
Type: Neutral
Formula: C8H18NO+
SMILES:   O1CC[N+](CC1)(C(C)C)C
InChI:   InChI=1/C8H18NO/c1-8(2)9(3)4-6-10-7-5-9/h8H,4-7H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.238 g/mol  logS: -0.30395  SlogP: 0.8716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289901  Sterimol/B1: 2.37492  Sterimol/B2: 3.09401  Sterimol/B3: 3.41163
  Sterimol/B4: 4.87431  Sterimol/L: 9.1857 
 
 Surface and Volume Properties
  Accessible surface: 326.328  Positive charged surface: 274.277  Negative charged surface: 52.0512  Volume: 161.625
  Hydrophobic surface: 252.095  Hydrophilic surface: 74.233
 
 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.