MMsINC Database Search


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MMsINC code: MMs00525958

Type: Neutral
Formula: C₁₆H₁₃IO₅

SMILES:

Ic1cc(cc(OC)c1OC(=O)c1ccc(OC)cc1)C=O

InChI:

InChI=1/C16H13IO5/c1-20-12-5-3-11(4-6-12)16(19)22-15-13(17)7-10(9-18)8-14(15)21-2/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.897 kcal/mol

Physical Properties
Molecular Weight: 412.179 g/mol	logS: -4.59733	SlogP: 3.3401	Reactive groups: 1

Topological Properties
Globularity: 0.0655563	Sterimol/B1: 2.2788	Sterimol/B2: 5.03368	Sterimol/B3: 5.18044
Sterimol/B4: 6.02906	Sterimol/L: 17.2797

Surface and Volume Properties
Accessible surface: 568.51	Positive charged surface: 332.166	Negative charged surface: 236.344	Volume: 298.375
Hydrophobic surface: 467.714	Hydrophilic surface: 100.796

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

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Ions/Tautomers related molecules: no related molecules available.