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NCID-ZINC01567868

 MMsINC code: MMs02228831
Type: Ionized
Formula: C22H19NO6
SMILES:   O1c2c(OC1)cc-1c(CC[n+]3c-1cc1c(c(OC)c(OC)cc1)c3CC(=O)[O-])c2
InChI:   InChI=1/C22H19NO6/c1-26-17-4-3-13-7-15-14-9-19-18(28-11-29-19)8-12(14)5-6-23(15)16(10-20(24)25)21(13)22(17)27-2/h3-4,7-9H,5-6,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.395 g/mol  logS: -4.95339  SlogP: 1.65504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341124  Sterimol/B1: 2.49878  Sterimol/B2: 3.64152  Sterimol/B3: 3.69694
  Sterimol/B4: 8.21339  Sterimol/L: 17.2911 
 
 Surface and Volume Properties
  Accessible surface: 601.315  Positive charged surface: 409.344  Negative charged surface: 178.721  Volume: 353.375
  Hydrophobic surface: 461.993  Hydrophilic surface: 139.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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:


MMs02228830
NCID-ZINC01567868