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NCID-ZINC01583140

 MMsINC code: MMs02240038
Type: Neutral
Formula: C21H18NO4+
SMILES:   O1c2c(OC1)cc1c(c2)c([n+]2c(c3cc(OC)c(OC)cc3cc2)c1)C
InChI:   InChI=1/C21H18NO4/c1-12-15-9-21-20(25-11-26-21)8-14(15)6-17-16-10-19(24-3)18(23-2)7-13(16)4-5-22(12)17/h4-10H,11H2,1-3H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.378 g/mol  logS: -5.55507  SlogP: 3.78602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00992322  Sterimol/B1: 2.08496  Sterimol/B2: 2.50126  Sterimol/B3: 2.85267
  Sterimol/B4: 9.37982  Sterimol/L: 17.9889 
 
 Surface and Volume Properties
  Accessible surface: 573.204  Positive charged surface: 406.493  Negative charged surface: 145.295  Volume: 324.375
  Hydrophobic surface: 476.771  Hydrophilic surface: 96.433
 
 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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Ions/Tautomers related molecules: no related molecules available.