MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01588377

Type: Neutral
Formula: C₁₆H₁₄ClFN₂O₃

SMILES:

Clc1cc(N)c(cc1)C(OC(C(=O)Nc1ccc(F)cc1)C)=O

InChI:

InChI=1/C16H14ClFN2O3/c1-9(15(21)20-12-5-3-11(18)4-6-12)23-16(22)13-7-2-10(17)8-14(13)19/h2-9H,19H2,1H3,(H,20,21)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6234 kcal/mol

Physical Properties
Molecular Weight: 336.75 g/mol	logS: -4.8404	SlogP: 3.2453	Reactive groups: 0

Topological Properties
Globularity: 0.0449273	Sterimol/B1: 2.13646	Sterimol/B2: 2.4005	Sterimol/B3: 4.58596
Sterimol/B4: 6.797	Sterimol/L: 17.8296

Surface and Volume Properties
Accessible surface: 571.048	Positive charged surface: 283.649	Negative charged surface: 287.4	Volume: 289
Hydrophobic surface: 441.118	Hydrophilic surface: 129.93

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.