MMsINC Database Search


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MMsINC code: MMs00625082

Type: Neutral
Formula: C₁₂H₉IO₃

SMILES:

Ic1ccc(cc1)COC(=O)c1occc1

InChI:

InChI=1/C12H9IO3/c13-10-5-3-9(4-6-10)8-16-12(14)11-2-1-7-15-11/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6991 kcal/mol

Physical Properties
Molecular Weight: 328.105 g/mol	logS: -4.2776	SlogP: 3.5076	Reactive groups: 0

Topological Properties
Globularity: 0.083881	Sterimol/B1: 3.57364	Sterimol/B2: 3.61859	Sterimol/B3: 3.62005
Sterimol/B4: 4.60902	Sterimol/L: 16.0166

Surface and Volume Properties
Accessible surface: 474.339	Positive charged surface: 192.246	Negative charged surface: 282.093	Volume: 225.5
Hydrophobic surface: 415.457	Hydrophilic surface: 58.882

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.