MMsINC Database Search


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MMsINC code: MMs01588335

Type: Neutral
Formula: C₁₇H₁₅ClF₂N₂O₃

SMILES:

Clc1cc(N)c(cc1)C(OCC(=O)NC(C)c1ccc(F)cc1F)=O

InChI:

InChI=1/C17H15ClF2N2O3/c1-9(12-5-3-11(19)7-14(12)20)22-16(23)8-25-17(24)13-4-2-10(18)6-15(13)21/h2-7,9H,8,21H2,1H3,(H,22,23)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2392 kcal/mol

Physical Properties
Molecular Weight: 368.767 g/mol	logS: -5.07942	SlogP: 3.3301	Reactive groups: 0

Topological Properties
Globularity: 0.0320522	Sterimol/B1: 2.18409	Sterimol/B2: 2.88035	Sterimol/B3: 4.91206
Sterimol/B4: 5.7908	Sterimol/L: 19.5314

Surface and Volume Properties
Accessible surface: 600.537	Positive charged surface: 296.507	Negative charged surface: 304.029	Volume: 311.875
Hydrophobic surface: 463.563	Hydrophilic surface: 136.974

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.