MMsINC Database Search


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MMsINC code: MMs02843497

Type: Neutral
Formula: C₁₂H₁₅IO₃

SMILES:

Ic1ccc(cc1)COC(OCC(C)C)=O

InChI:

InChI=1/C12H15IO3/c1-9(2)7-15-12(14)16-8-10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0395 kcal/mol

Physical Properties
Molecular Weight: 334.153 g/mol	logS: -3.5657	SlogP: 3.8668	Reactive groups: 0

Topological Properties
Globularity: 0.057634	Sterimol/B1: 2.01141	Sterimol/B2: 3.31704	Sterimol/B3: 3.77993
Sterimol/B4: 5.09844	Sterimol/L: 17.3162

Surface and Volume Properties
Accessible surface: 515.097	Positive charged surface: 271.866	Negative charged surface: 243.232	Volume: 246.375
Hydrophobic surface: 416.297	Hydrophilic surface: 98.8

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.