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PUBCHEM-ZINC04532729

 MMsINC code: MMs03130368
Type: Ionized
Formula: C21H28NO5+
SMILES:   O(C)c1cc(cc(OC)c1O)CCC1[NH+](CCc2c1cc(O)c(OC)c2)C
InChI:   InChI=1/C21H27NO5/c1-22-8-7-14-11-18(25-2)17(23)12-15(14)16(22)6-5-13-9-19(26-3)21(24)20(10-13)27-4/h9-12,16,23-24H,5-8H2,1-4H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.457 g/mol  logS: -2.87419  SlogP: 1.96374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101807  Sterimol/B1: 2.41873  Sterimol/B2: 2.43282  Sterimol/B3: 5.35059
  Sterimol/B4: 10.548  Sterimol/L: 16.0418 
 
 Surface and Volume Properties
  Accessible surface: 650.391  Positive charged surface: 539.557  Negative charged surface: 110.833  Volume: 373.125
  Hydrophobic surface: 520.977  Hydrophilic surface: 129.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03130367
PUBCHEM-ZINC04532729