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PUBCHEM-ZINC05857275

 MMsINC code: MMs03420387
Type: Neutral
Formula: C20H26NO5+
SMILES:   O1C2C3[N+](C(CC(OC(=O)C(COC(=O)C)c4ccccc4)C3)C12)(C)C
InChI:   InChI=1/C20H26NO5/c1-12(22)24-11-15(13-7-5-4-6-8-13)20(23)25-14-9-16-18-19(26-18)17(10-14)21(16,2)3/h4-8,14-19H,9-11H2,1-3H3/q+1/t14-,15-,16+,17-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.43 g/mol  logS: -2.87838  SlogP: 1.6335  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0849027  Sterimol/B1: 2.82419  Sterimol/B2: 3.73013  Sterimol/B3: 4.10521
  Sterimol/B4: 7.67547  Sterimol/L: 16.8973 
 
 Surface and Volume Properties
  Accessible surface: 621.884  Positive charged surface: 432.309  Negative charged surface: 189.575  Volume: 346.75
  Hydrophobic surface: 513.393  Hydrophilic surface: 108.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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.