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NCID-ZINC01562608

 MMsINC code: MMs02224518
Type: Neutral
Formula: C21H20NO4+
SMILES:   O1c2c(OC1)cc1CC[n+]3c(-c1c2)c(c1cc(OC)c(OC)cc1c3)C
InChI:   InChI=1/C21H20NO4/c1-12-15-8-18(24-3)17(23-2)7-14(15)10-22-5-4-13-6-19-20(26-11-25-19)9-16(13)21(12)22/h6-10H,4-5,11H2,1-3H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.394 g/mol  logS: -4.66962  SlogP: 3.67109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365795  Sterimol/B1: 2.7185  Sterimol/B2: 3.61307  Sterimol/B3: 4.13189
  Sterimol/B4: 7.18006  Sterimol/L: 16.9645 
 
 Surface and Volume Properties
  Accessible surface: 579.897  Positive charged surface: 447.835  Negative charged surface: 120.345  Volume: 330.25
  Hydrophobic surface: 480.799  Hydrophilic surface: 99.098
 
 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.