MMsINC Database Search


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MMsINC code: MMs01697134

Type: Neutral
Formula: C₂₁H₁₆FNO

SMILES:

Fc1ccc(cc1)C(Oc1ccc(cc1)-c1ccc(cc1)C#N)C

InChI:

InChI=1/C21H16FNO/c1-15(17-6-10-20(22)11-7-17)24-21-12-8-19(9-13-21)18-4-2-16(14-23)3-5-18/h2-13,15H,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9943 kcal/mol

Physical Properties
Molecular Weight: 317.363 g/mol	logS: -6.60266	SlogP: 5.59988	Reactive groups: 0

Topological Properties
Globularity: 0.037319	Sterimol/B1: 2.17528	Sterimol/B2: 2.65603	Sterimol/B3: 5.26481
Sterimol/B4: 5.30982	Sterimol/L: 20.2901

Surface and Volume Properties
Accessible surface: 585.036	Positive charged surface: 285.831	Negative charged surface: 287.274	Volume: 312.5
Hydrophobic surface: 484.809	Hydrophilic surface: 100.227

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

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Ions/Tautomers related molecules: no related molecules available.