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IBS-ZINC05253979

 MMsINC code: MMs01935256
Type: Neutral
Formula: C17H34NO4+
SMILES:   O1CC[N+](CC1)(CC(O)CCCCCCCCC(OC)=O)C
InChI:   InChI=1/C17H34NO4/c1-18(11-13-22-14-12-18)15-16(19)9-7-5-3-4-6-8-10-17(20)21-2/h16,19H,3-15H2,1-2H3/q+1/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.462 g/mol  logS: -2.40327  SlogP: 2.1179  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0240241  Sterimol/B1: 2.08467  Sterimol/B2: 3.7091  Sterimol/B3: 3.81086
  Sterimol/B4: 4.75434  Sterimol/L: 23.1396 
 
 Surface and Volume Properties
  Accessible surface: 644.686  Positive charged surface: 564.1  Negative charged surface: 80.5857  Volume: 338.875
  Hydrophobic surface: 536.217  Hydrophilic surface: 108.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.