MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03133569

Type: Neutral
Formula: C₂₂H₁₄INO₆

SMILES:

ICC(=O)Nc1cc2c(cc1)C1(OC2=O)c2c(Oc3c1ccc(O)c3)cc(O)cc2

InChI:

InChI=1/C22H14INO6/c23-10-20(27)24-11-1-4-15-14(7-11)21(28)30-22(15)16-5-2-12(25)8-18(16)29-19-9-13(26)3-6-17(19)22/h1-9,25-26H,10H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.744 kcal/mol

Physical Properties
Molecular Weight: 515.259 g/mol	logS: -7.26022	SlogP: 4.3508	Reactive groups: 1

Topological Properties
Globularity: 0.131505	Sterimol/B1: 2.51977	Sterimol/B2: 5.70251	Sterimol/B3: 6.77137
Sterimol/B4: 7.12068	Sterimol/L: 16.8563

Surface and Volume Properties
Accessible surface: 653.603	Positive charged surface: 315.294	Negative charged surface: 338.309	Volume: 371.125
Hydrophobic surface: 454.848	Hydrophilic surface: 198.755

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.