MMsINC Database Search


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MMsINC code: MMs01920870

Type: Neutral
Formula: C₁₅H₁₃FO₂

SMILES:

Fc1ccc(cc1)C(CC(O)=O)c1ccccc1

InChI:

InChI=1/C15H13FO2/c16-13-8-6-12(7-9-13)14(10-15(17)18)11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.399 kcal/mol

Physical Properties
Molecular Weight: 244.265 g/mol	logS: -3.23511	SlogP: 3.4323	Reactive groups: 0

Topological Properties
Globularity: 0.287258	Sterimol/B1: 3.53715	Sterimol/B2: 4.00619	Sterimol/B3: 4.04891
Sterimol/B4: 6.17109	Sterimol/L: 11.6881

Surface and Volume Properties
Accessible surface: 453.105	Positive charged surface: 244.48	Negative charged surface: 208.625	Volume: 230.75
Hydrophobic surface: 367.444	Hydrophilic surface: 85.661

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs01920871
IBS-ZINC05068551