MMsINC Database Search


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MMsINC code: MMs03343293

Type: Neutral
Formula: C₁₇H₁₃Cl₃F₃NO

SMILES:

ClC1(Cl)CC1COc1ccc(cc1)Cc1ncc(cc1Cl)C(F)(F)F

InChI:

InChI=1/C17H13Cl3F3NO/c18-14-6-11(17(21,22)23)8-24-15(14)5-10-1-3-13(4-2-10)25-9-12-7-16(12,19)20/h1-4,6,8,12H,5,7,9H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2885 kcal/mol

Physical Properties
Molecular Weight: 410.65 g/mol	logS: -5.93727	SlogP: 6.64857	Reactive groups: 0

Topological Properties
Globularity: 0.0910675	Sterimol/B1: 2.54243	Sterimol/B2: 2.84095	Sterimol/B3: 6.00185
Sterimol/B4: 7.00653	Sterimol/L: 17.3908

Surface and Volume Properties
Accessible surface: 612.595	Positive charged surface: 228.969	Negative charged surface: 383.626	Volume: 325.75
Hydrophobic surface: 346.797	Hydrophilic surface: 265.798

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.