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PUBCHEM-ZINC03616977

 MMsINC code: MMs03023377
Type: Ionized
Formula: C20H26NO4+
SMILES:   O(c1ccccc1OC)C1CC[NH+](C1)CCOc1ccccc1OC
InChI:   InChI=1/C20H25NO4/c1-22-17-7-3-5-9-19(17)24-14-13-21-12-11-16(15-21)25-20-10-6-4-8-18(20)23-2/h3-10,16H,11-15H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.431 g/mol  logS: -3.60485  SlogP: 1.8188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126555  Sterimol/B1: 2.24713  Sterimol/B2: 2.43391  Sterimol/B3: 6.07045
  Sterimol/B4: 6.3645  Sterimol/L: 17.7761 
 
 Surface and Volume Properties
  Accessible surface: 604.923  Positive charged surface: 456.504  Negative charged surface: 148.419  Volume: 352.125
  Hydrophobic surface: 578.152  Hydrophilic surface: 26.771
 
 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:


MMs03023376
PUBCHEM-ZINC03616977