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MMsINC code: MMs02806845

Type: Tautomer
Formula: C₁₇H₁₆ClFN₂O₂

SMILES:

Clc1cc(C)c(OC(C(=O)N\N=C/c2ccc(F)cc2)C)cc1

InChI:

InChI=1/C17H16ClFN2O2/c1-11-9-14(18)5-8-16(11)23-12(2)17(22)21-20-10-13-3-6-15(19)7-4-13/h3-10,12H,1-2H3,(H,21,22)/b20-10-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.788 kcal/mol

Physical Properties
Molecular Weight: 334.778 g/mol	logS: -5.13192	SlogP: 3.70512	Reactive groups: 0

Topological Properties
Globularity: 0.0545473	Sterimol/B1: 2.47565	Sterimol/B2: 3.0042	Sterimol/B3: 4.04209
Sterimol/B4: 6.45515	Sterimol/L: 17.0132

Surface and Volume Properties
Accessible surface: 575.074	Positive charged surface: 282.055	Negative charged surface: 293.019	Volume: 301
Hydrophobic surface: 475.502	Hydrophilic surface: 99.572

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs02806844
PUBCHEM-ZINC01449718