MMsINC Database Search


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MMsINC code: MMs02951628

Type: Neutral
Formula: C₂₃H₁₇ClFNO₂

SMILES:

Clc1cc(cc(OC)c1OCc1ccccc1)\C=C(/C#N)\c1cc(F)ccc1

InChI:

InChI=1/C23H17ClFNO2/c1-27-22-12-17(10-19(14-26)18-8-5-9-20(25)13-18)11-21(24)23(22)28-15-16-6-3-2-4-7-16/h2-13H,15H2,1H3/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.655 kcal/mol

Physical Properties
Molecular Weight: 393.845 g/mol	logS: -6.91705	SlogP: 6.39728	Reactive groups: 0

Topological Properties
Globularity: 0.0346677	Sterimol/B1: 2.27253	Sterimol/B2: 4.02222	Sterimol/B3: 4.18506
Sterimol/B4: 8.39641	Sterimol/L: 20.5271

Surface and Volume Properties
Accessible surface: 667.131	Positive charged surface: 348.889	Negative charged surface: 318.242	Volume: 367.625
Hydrophobic surface: 598.758	Hydrophilic surface: 68.373

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.