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NCID-ZINC01718307

 MMsINC code: MMs02343684
Type: Neutral
Formula: C8H18NO3+
SMILES:   O1CC[N+](CC1)(CCO)CCO
InChI:   InChI=1/C8H18NO3/c10-5-1-9(2-6-11)3-7-12-8-4-9/h10-11H,1-8H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.236 g/mol  logS: 0.75555  SlogP: -1.182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.394117  Sterimol/B1: 2.68023  Sterimol/B2: 3.60505  Sterimol/B3: 4.5518
  Sterimol/B4: 5.0069  Sterimol/L: 9.82035 
 
 Surface and Volume Properties
  Accessible surface: 353.659  Positive charged surface: 323.899  Negative charged surface: 29.7596  Volume: 174.875
  Hydrophobic surface: 245.484  Hydrophilic surface: 108.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.