MMsINC Database Search


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MMsINC code: MMs03025272

Type: Neutral
Formula: C₁₀H₁₁IO₃

SMILES:

Ic1ccc(cc1)C(OC(OC)=O)C

InChI:

InChI=1/C10H11IO3/c1-7(14-10(12)13-2)8-3-5-9(11)6-4-8/h3-7H,1-2H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1784 kcal/mol

Physical Properties
Molecular Weight: 306.099 g/mol	logS: -3.16216	SlogP: 3.2307	Reactive groups: 0

Topological Properties
Globularity: 0.118561	Sterimol/B1: 2.2904	Sterimol/B2: 2.44001	Sterimol/B3: 4.51108
Sterimol/B4: 5.75624	Sterimol/L: 14.8087

Surface and Volume Properties
Accessible surface: 447.741	Positive charged surface: 231.808	Negative charged surface: 215.934	Volume: 210.375
Hydrophobic surface: 376.548	Hydrophilic surface: 71.193

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.