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IBS-ZINC03999912

 MMsINC code: MMs01873792
Type: Neutral
Formula: C23H19NO6
SMILES:   O1C(Nc2cc3oc4c(c3cc2OC)cccc4)c2c(c(OC)c(OC)cc2)C1=O
InChI:   InChI=1/C23H19NO6/c1-26-17-9-8-13-20(21(17)28-3)23(25)30-22(13)24-15-11-18-14(10-19(15)27-2)12-6-4-5-7-16(12)29-18/h4-11,22,24H,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.406 g/mol  logS: -6.80369  SlogP: 4.9884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869078  Sterimol/B1: 2.13456  Sterimol/B2: 4.81415  Sterimol/B3: 6.3011
  Sterimol/B4: 7.39627  Sterimol/L: 19.3475 
 
 Surface and Volume Properties
  Accessible surface: 673.229  Positive charged surface: 464.437  Negative charged surface: 198.057  Volume: 366.875
  Hydrophobic surface: 569.81  Hydrophilic surface: 103.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.