MMsINC Database Search


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MMsINC code: MMs02729232

Type: Neutral
Formula: C₁₂H₉IO₅

SMILES:

Ic1c2OC(=CC(=O)c2c(OC(=O)C)cc1O)C

InChI:

InChI=1/C12H9IO5/c1-5-3-7(15)10-9(18-6(2)14)4-8(16)11(13)12(10)17-5/h3-4,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9808 kcal/mol

Physical Properties
Molecular Weight: 360.103 g/mol	logS: -3.77104	SlogP: 2.401	Reactive groups: 1

Topological Properties
Globularity: 0.0403831	Sterimol/B1: 2.62369	Sterimol/B2: 2.94211	Sterimol/B3: 3.11747
Sterimol/B4: 7.32825	Sterimol/L: 12.4582

Surface and Volume Properties
Accessible surface: 465.432	Positive charged surface: 223.592	Negative charged surface: 241.84	Volume: 235
Hydrophobic surface: 355.656	Hydrophilic surface: 109.776

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.