MMsINC Database Search


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MMsINC code: MMs02822732

Type: Neutral
Formula: C₁₂H₁₅IO₃

SMILES:

Ic1ccc(cc1)COC(OCCCC)=O

InChI:

InChI=1/C12H15IO3/c1-2-3-8-15-12(14)16-9-10-4-6-11(13)7-5-10/h4-7H,2-3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2265 kcal/mol

Physical Properties
Molecular Weight: 334.153 g/mol	logS: -3.87915	SlogP: 4.0109	Reactive groups: 0

Topological Properties
Globularity: 0.0532514	Sterimol/B1: 3.38471	Sterimol/B2: 3.61548	Sterimol/B3: 3.64079
Sterimol/B4: 4.66354	Sterimol/L: 18.6093

Surface and Volume Properties
Accessible surface: 516.605	Positive charged surface: 283.731	Negative charged surface: 232.873	Volume: 245.75
Hydrophobic surface: 431.902	Hydrophilic surface: 84.703

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.