MMsINC Database Search


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MMsINC code: MMs00964996

Type: Neutral
Formula: C₁₇H₁₅ClFNO

SMILES:

Clc1cccc(F)c1C1CC(=O)Nc2c1ccc(C)c2C

InChI:

InChI=1/C17H15ClFNO/c1-9-6-7-11-12(8-15(21)20-17(11)10(9)2)16-13(18)4-3-5-14(16)19/h3-7,12H,8H2,1-2H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0356 kcal/mol

Physical Properties
Molecular Weight: 303.764 g/mol	logS: -4.95888	SlogP: 4.57004	Reactive groups: 0

Topological Properties
Globularity: 0.214563	Sterimol/B1: 2.82533	Sterimol/B2: 3.83003	Sterimol/B3: 4.021
Sterimol/B4: 6.06958	Sterimol/L: 13.2141

Surface and Volume Properties
Accessible surface: 482.022	Positive charged surface: 249.276	Negative charged surface: 232.746	Volume: 271.5
Hydrophobic surface: 425.404	Hydrophilic surface: 56.618

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.