MMsINC Database Search


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MMsINC code: MMs02985901

Type: Neutral
Formula: C₁₅H₁₃IO₃

SMILES:

Ic1ccc(cc1)C(=O)c1ccc(OC)cc1OC

InChI:

InChI=1/C15H13IO3/c1-18-12-7-8-13(14(9-12)19-2)15(17)10-3-5-11(16)6-4-10/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4598 kcal/mol

Physical Properties
Molecular Weight: 368.17 g/mol	logS: -4.54997	SlogP: 3.5394	Reactive groups: 0

Topological Properties
Globularity: 0.136715	Sterimol/B1: 2.86062	Sterimol/B2: 4.09373	Sterimol/B3: 5.09448
Sterimol/B4: 6.54039	Sterimol/L: 15.8012

Surface and Volume Properties
Accessible surface: 514.688	Positive charged surface: 285.405	Negative charged surface: 229.283	Volume: 269.5
Hydrophobic surface: 467.14	Hydrophilic surface: 47.548

Pharmacophoric Properties
Hydrogen bond donors: 0	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.