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NCID-ZINC01763720

 MMsINC code: MMs02368670
Type: Neutral
Formula: C7H16NO+
SMILES:   OC1CC[N+](CC1)(C)C
InChI:   InChI=1/C7H16NO/c1-8(2)5-3-7(9)4-6-8/h7,9H,3-6H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.211 g/mol  logS: 0.29211  SlogP: 0.2175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329148  Sterimol/B1: 2.57507  Sterimol/B2: 3.47324  Sterimol/B3: 3.87332
  Sterimol/B4: 3.95276  Sterimol/L: 9.49775 
 
 Surface and Volume Properties
  Accessible surface: 312.519  Positive charged surface: 280.432  Negative charged surface: 32.0871  Volume: 144.625
  Hydrophobic surface: 218.434  Hydrophilic surface: 94.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.