MMsINC Database Search


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MMsINC code: MMs02105842

Type: Neutral
Formula: C₁₇H₁₄ClF₃N₂O₂

SMILES:

Clc1cc(cnc1Oc1cc(ccc1)C(=O)\C=C\N(C)C)C(F)(F)F

InChI:

InChI=1/C17H14ClF3N2O2/c1-23(2)7-6-15(24)11-4-3-5-13(8-11)25-16-14(18)9-12(10-22-16)17(19,20)21/h3-10H,1-2H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.683 kcal/mol

Physical Properties
Molecular Weight: 370.758 g/mol	logS: -4.48692	SlogP: 5.1156	Reactive groups: 1

Topological Properties
Globularity: 0.0541127	Sterimol/B1: 2.96565	Sterimol/B2: 5.05898	Sterimol/B3: 5.14072
Sterimol/B4: 5.31701	Sterimol/L: 17.5734

Surface and Volume Properties
Accessible surface: 604.109	Positive charged surface: 310.783	Negative charged surface: 293.325	Volume: 311.875
Hydrophobic surface: 458.684	Hydrophilic surface: 145.425

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

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Ions/Tautomers related molecules: no related molecules available.