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PUBCHEM-ZINC02768136

 MMsINC code: MMs02920777
Type: Ionized
Formula: C20H28NO5+
SMILES:   O(C)c1c(OC)cc(cc1OC)C[NH2+]CCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H27NO5/c1-22-16-7-6-14(10-17(16)23-2)8-9-21-13-15-11-18(24-3)20(26-5)19(12-15)25-4/h6-7,10-12,21H,8-9,13H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.446 g/mol  logS: -3.18226  SlogP: 2.30207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216201  Sterimol/B1: 2.58221  Sterimol/B2: 3.72117  Sterimol/B3: 4.25415
  Sterimol/B4: 7.44489  Sterimol/L: 20.7369 
 
 Surface and Volume Properties
  Accessible surface: 701.443  Positive charged surface: 605.391  Negative charged surface: 96.0521  Volume: 367.75
  Hydrophobic surface: 637.689  Hydrophilic surface: 63.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs02920776
PUBCHEM-ZINC02768136