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NCID-ZINC01583142

 MMsINC code: MMs02240040
Type: Neutral
Formula: C20H14NO4+
SMILES:   O1c2c(OC1)cc1c(c2)c([n+]2c(c3c(cc4OCOc4c3)cc2)c1)C
InChI:   InChI=1/C20H14NO4/c1-11-14-7-19-18(23-10-24-19)6-13(14)4-16-15-8-20-17(22-9-25-20)5-12(15)2-3-21(11)16/h2-8H,9-10H2,1H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.335 g/mol  logS: -5.40941  SlogP: 3.49752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100796  Sterimol/B1: 2.09132  Sterimol/B2: 2.48729  Sterimol/B3: 2.77058
  Sterimol/B4: 7.42181  Sterimol/L: 16.8173 
 
 Surface and Volume Properties
  Accessible surface: 526.471  Positive charged surface: 333.189  Negative charged surface: 171.866  Volume: 295.25
  Hydrophobic surface: 392.202  Hydrophilic surface: 134.269
 
 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.