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PUBCHEM-ZINC03127865

 MMsINC code: MMs02997925
Type: Ionized
Formula: C20H26NO5+
SMILES:   O(C)c1cc(OC)c(OC)cc1C1[NH2+]CCc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C20H25NO5/c1-22-15-11-19(26-5)18(25-4)10-14(15)20-13-9-17(24-3)16(23-2)8-12(13)6-7-21-20/h8-11,20-21H,6-7H2,1-5H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.43 g/mol  logS: -3.30466  SlogP: 2.03397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215564  Sterimol/B1: 4.08371  Sterimol/B2: 4.75993  Sterimol/B3: 4.93509
  Sterimol/B4: 6.77994  Sterimol/L: 16.2015 
 
 Surface and Volume Properties
  Accessible surface: 636.121  Positive charged surface: 571.648  Negative charged surface: 64.4734  Volume: 358.125
  Hydrophobic surface: 574.445  Hydrophilic surface: 61.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02997924
PUBCHEM-ZINC03127865