MMsINC Database Search


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MMsINC code: MMs00018161

Type: Neutral
Formula: C₂₁H₁₇FO₂

SMILES:

Fc1ccc(cc1)C(=O)\C=C\c1c2c(ccc1OCC)cccc2

InChI:

InChI=1/C21H17FO2/c1-2-24-21-14-9-15-5-3-4-6-18(15)19(21)12-13-20(23)16-7-10-17(22)11-8-16/h3-14H,2H2,1H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3186 kcal/mol

Physical Properties
Molecular Weight: 320.363 g/mol	logS: -6.51396	SlogP: 5.2737	Reactive groups: 1

Topological Properties
Globularity: 0.0638934	Sterimol/B1: 2.56477	Sterimol/B2: 2.72932	Sterimol/B3: 4.50847
Sterimol/B4: 9.35167	Sterimol/L: 16.0298

Surface and Volume Properties
Accessible surface: 573.828	Positive charged surface: 302.418	Negative charged surface: 260.339	Volume: 315.25
Hydrophobic surface: 516.024	Hydrophilic surface: 57.804

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.