MMsINC Database Search


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MMsINC code: MMs00681124

Type: Neutral
Formula: C₁₅H₁₂FIO₃

SMILES:

Ic1cc(cc(OC)c1OCc1ccccc1F)C=O

InChI:

InChI=1/C15H12FIO3/c1-19-14-7-10(8-18)6-13(17)15(14)20-9-11-4-2-3-5-12(11)16/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.747 kcal/mol

Physical Properties
Molecular Weight: 386.16 g/mol	logS: -4.54615	SlogP: 4.0968	Reactive groups: 1

Topological Properties
Globularity: 0.0796117	Sterimol/B1: 2.41026	Sterimol/B2: 3.85938	Sterimol/B3: 4.12129
Sterimol/B4: 8.80182	Sterimol/L: 15.2122

Surface and Volume Properties
Accessible surface: 528.094	Positive charged surface: 283.49	Negative charged surface: 244.604	Volume: 275
Hydrophobic surface: 459.33	Hydrophilic surface: 68.764

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.