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PUBCHEM-ZINC02037001

 MMsINC code: MMs02861611
Type: Ionized
Formula: C22H28NO4+
SMILES:   O1C(OCC1C1[NH2+]CCCC1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C22H27NO4/c1-24-18-10-6-16(7-11-18)22(17-8-12-19(25-2)13-9-17)26-15-21(27-22)20-5-3-4-14-23-20/h6-13,20-21,23H,3-5,14-15H2,1-2H3/p+1/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.469 g/mol  logS: -4.21388  SlogP: 2.7477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218551  Sterimol/B1: 2.31207  Sterimol/B2: 2.36051  Sterimol/B3: 6.24914
  Sterimol/B4: 12.0144  Sterimol/L: 15.4616 
 
 Surface and Volume Properties
  Accessible surface: 654.892  Positive charged surface: 519.853  Negative charged surface: 135.038  Volume: 373.75
  Hydrophobic surface: 610.348  Hydrophilic surface: 44.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02861610
PUBCHEM-ZINC02037001