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NCID-ZINC01667134

 MMsINC code: MMs02303304
Type: Ionized
Formula: C19H26NO4+
SMILES:   O(C)c1c(OC)cc(cc1OC)CCC([NH3+])c1ccc(OC)cc1
InChI:   InChI=1/C19H25NO4/c1-21-15-8-6-14(7-9-15)16(20)10-5-13-11-17(22-2)19(24-4)18(12-13)23-3/h6-9,11-12,16H,5,10,20H2,1-4H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.42 g/mol  logS: -3.25807  SlogP: 2.73227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116906  Sterimol/B1: 2.22962  Sterimol/B2: 5.70133  Sterimol/B3: 5.91179
  Sterimol/B4: 6.34454  Sterimol/L: 18.3582 
 
 Surface and Volume Properties
  Accessible surface: 648.409  Positive charged surface: 536.982  Negative charged surface: 111.427  Volume: 341.625
  Hydrophobic surface: 564.044  Hydrophilic surface: 84.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs02303303
NCID-ZINC01667134