MMsINC Database Search


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MMsINC code: MMs03487406

Type: Neutral
Formula: C₁₇H₁₅ClFNO₂

SMILES:

Clc1cccc(F)c1\C=C/C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C17H15ClFNO2/c1-22-13-7-5-12(6-8-13)11-20-17(21)10-9-14-15(18)3-2-4-16(14)19/h2-10H,11H2,1H3,(H,20,21)/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8375 kcal/mol

Physical Properties
Molecular Weight: 319.763 g/mol	logS: -4.88438	SlogP: 4.0837	Reactive groups: 0

Topological Properties
Globularity: 0.0587999	Sterimol/B1: 3.16605	Sterimol/B2: 3.7664	Sterimol/B3: 4.33972
Sterimol/B4: 4.69863	Sterimol/L: 17.4274

Surface and Volume Properties
Accessible surface: 566.358	Positive charged surface: 325.82	Negative charged surface: 240.538	Volume: 292.875
Hydrophobic surface: 522.019	Hydrophilic surface: 44.339

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

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Ions/Tautomers related molecules: no related molecules available.