MMsINC Database Search


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MMsINC code: MMs01367136

Type: Neutral
Formula: C₁₆H₁₃IO₅

SMILES:

Ic1cc(C(OCc2ccc(cc2)C(OC)=O)=O)c(O)cc1

InChI:

InChI=1/C16H13IO5/c1-21-15(19)11-4-2-10(3-5-11)9-22-16(20)13-8-12(17)6-7-14(13)18/h2-8,18H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0379 kcal/mol

Physical Properties
Molecular Weight: 412.179 g/mol	logS: -4.54581	SlogP: 3.4068	Reactive groups: 0

Topological Properties
Globularity: 0.0465601	Sterimol/B1: 3.16378	Sterimol/B2: 4.29203	Sterimol/B3: 5.26241
Sterimol/B4: 5.41222	Sterimol/L: 17.5952

Surface and Volume Properties
Accessible surface: 587.697	Positive charged surface: 313.853	Negative charged surface: 273.845	Volume: 296.75
Hydrophobic surface: 466.598	Hydrophilic surface: 121.099

Pharmacophoric Properties
Hydrogen bond donors: 1	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.