MMsINC Database Search


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MMsINC code: MMs03801401

Type: Neutral
Formula: C₁₂H₇Cl₃F₃NO₃

SMILES:

Clc1cc2c(NC(OC2(OCC=C(Cl)Cl)C(F)(F)F)=O)cc1

InChI:

InChI=1/C12H7Cl3F3NO3/c13-6-1-2-8-7(5-6)11(12(16,17)18,22-10(20)19-8)21-4-3-9(14)15/h1-3,5H,4H2,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8154 kcal/mol

Physical Properties
Molecular Weight: 376.545 g/mol	logS: -5.95996	SlogP: 5.7931	Reactive groups: 0

Topological Properties
Globularity: 0.244895	Sterimol/B1: 3.27797	Sterimol/B2: 3.54981	Sterimol/B3: 4.30352
Sterimol/B4: 7.36754	Sterimol/L: 12.643

Surface and Volume Properties
Accessible surface: 500.377	Positive charged surface: 132.577	Negative charged surface: 367.8	Volume: 264.25
Hydrophobic surface: 308.247	Hydrophilic surface: 192.13

Pharmacophoric Properties
Hydrogen bond donors: 1	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.