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AURORAFEINCHEMIE-ZINC02552330

 MMsINC code: MMs00454604
Type: Neutral
Formula: C19H18INO4
SMILES:   IC=1C(=O)N(c2c(ccc(OC)c2)C=1Oc1ccc(OC)cc1)CC
InChI:   InChI=1/C19H18INO4/c1-4-21-16-11-14(24-3)9-10-15(16)18(17(20)19(21)22)25-13-7-5-12(23-2)6-8-13/h5-11H,4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.26 g/mol  logS: -6.22973  SlogP: 4.3618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205775  Sterimol/B1: 2.2792  Sterimol/B2: 5.28717  Sterimol/B3: 6.42583
  Sterimol/B4: 8.41583  Sterimol/L: 13.8436 
 
 Surface and Volume Properties
  Accessible surface: 600.86  Positive charged surface: 373.591  Negative charged surface: 227.269  Volume: 341.625
  Hydrophobic surface: 532.963  Hydrophilic surface: 67.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.