MMsINC Database Search


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MMsINC code: MMs03626282

Type: Neutral
Formula: C₁₆H₁₅Cl₅FNO

SMILES:

ClC(Cl)(Cl)C(NC(=O)C1C(C)(C)C1C=C(Cl)Cl)c1ccc(F)cc1

InChI:

InChI=1/C16H15Cl5FNO/c1-15(2)10(7-11(17)18)12(15)14(24)23-13(16(19,20)21)8-3-5-9(22)6-4-8/h3-7,10,12-13H,1-2H3,(H,23,24)/t10-,12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0532 kcal/mol

Physical Properties
Molecular Weight: 433.565 g/mol	logS: -7.28565	SlogP: 6.5687	Reactive groups: 0

Topological Properties
Globularity: 0.153479	Sterimol/B1: 2.83442	Sterimol/B2: 4.44678	Sterimol/B3: 5.38604
Sterimol/B4: 6.88328	Sterimol/L: 14.6397

Surface and Volume Properties
Accessible surface: 610.165	Positive charged surface: 204.632	Negative charged surface: 405.533	Volume: 344.25
Hydrophobic surface: 457.416	Hydrophilic surface: 152.749

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.