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PUBCHEM-ZINC04610557

 MMsINC code: MMs03141277
Type: Ionized
Formula: C22H30NO4+
SMILES:   O(C)c1cc(ccc1OC)CC1[NH+](CCc2c1cc(OC)c(OC)c2)CC
InChI:   InChI=1/C22H29NO4/c1-6-23-10-9-16-13-21(26-4)22(27-5)14-17(16)18(23)11-15-7-8-19(24-2)20(12-15)25-3/h7-8,12-14,18H,6,9-11H2,1-5H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.485 g/mol  logS: -3.77391  SlogP: 2.56114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292466  Sterimol/B1: 2.41064  Sterimol/B2: 3.85126  Sterimol/B3: 5.66269
  Sterimol/B4: 9.50502  Sterimol/L: 14.073 
 
 Surface and Volume Properties
  Accessible surface: 632.657  Positive charged surface: 530.131  Negative charged surface: 102.527  Volume: 386.375
  Hydrophobic surface: 573.876  Hydrophilic surface: 58.781
 
 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:


MMs03141276
PUBCHEM-ZINC04610557