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PUBCHEM-ZINC05523259

 MMsINC code: MMs03296680
Type: Ionized
Formula: C22H36NO3-
SMILES:   O=C(NC1CCCCCCCCCCC1)C1CC(C)=C(CC1C(=O)[O-])C
InChI:   InChI=1/C22H37NO3/c1-16-14-19(20(22(25)26)15-17(16)2)21(24)23-18-12-10-8-6-4-3-5-7-9-11-13-18/h18-20H,3-15H2,1-2H3,(H,23,24)(H,25,26)/p-1/t19-,20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.534 g/mol  logS: -5.17412  SlogP: 3.8884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16239  Sterimol/B1: 3.80203  Sterimol/B2: 4.57402  Sterimol/B3: 4.88024
  Sterimol/B4: 5.82609  Sterimol/L: 16.0119 
 
 Surface and Volume Properties
  Accessible surface: 621.406  Positive charged surface: 460.598  Negative charged surface: 160.808  Volume: 388.375
  Hydrophobic surface: 545.448  Hydrophilic surface: 75.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03296679
PUBCHEM-ZINC05523259