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PUBCHEM-ZINC02011504

 MMsINC code: MMs02849544
Type: Ionized
Formula: C20H22NO5+
SMILES:   o1cc(c2c1ccc(O)c2C[NH+](C)C)C(=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H21NO5/c1-21(2)10-13-15(22)6-8-17-19(13)14(11-26-17)20(23)12-5-7-16(24-3)18(9-12)25-4/h5-9,11,22H,10H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.398 g/mol  logS: -4.48889  SlogP: 2.2975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986041  Sterimol/B1: 2.73166  Sterimol/B2: 3.13799  Sterimol/B3: 4.79991
  Sterimol/B4: 7.91887  Sterimol/L: 16.2592 
 
 Surface and Volume Properties
  Accessible surface: 616.904  Positive charged surface: 477.207  Negative charged surface: 136.835  Volume: 344.625
  Hydrophobic surface: 495.768  Hydrophilic surface: 121.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02849543
PUBCHEM-ZINC02011504