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PUBCHEM-ZINC05523139

 MMsINC code: MMs03296645
Type: Ionized
Formula: C22H30NO4+
SMILES:   O(C)c1cc(ccc1OC)C[NH+]1Cc2cc(OC)c(OC)cc2CC1(C)C
InChI:   InChI=1/C22H29NO4/c1-22(2)12-16-10-20(26-5)21(27-6)11-17(16)14-23(22)13-15-7-8-18(24-3)19(9-15)25-4/h7-11H,12-14H2,1-6H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.485 g/mol  logS: -4.03965  SlogP: 3.17357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168946  Sterimol/B1: 2.86626  Sterimol/B2: 3.42204  Sterimol/B3: 6.5673
  Sterimol/B4: 9.56734  Sterimol/L: 17.3497 
 
 Surface and Volume Properties
  Accessible surface: 676.653  Positive charged surface: 559.827  Negative charged surface: 116.826  Volume: 386.125
  Hydrophobic surface: 611.094  Hydrophilic surface: 65.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03296644
PUBCHEM-ZINC05523139