MMsINC Database Search


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MMsINC code: MMs01319556

Type: Neutral
Formula: C₁₆H₁₂ClF₂NO₃

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)c1ccc(F)cc1F

InChI:

InChI=1/C16H12ClF2NO3/c17-11-3-1-10(2-4-11)8-20-15(21)9-23-16(22)13-6-5-12(18)7-14(13)19/h1-7H,8-9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5361 kcal/mol

Physical Properties
Molecular Weight: 339.725 g/mol	logS: -5.03133	SlogP: 3.3578	Reactive groups: 0

Topological Properties
Globularity: 0.0331323	Sterimol/B1: 2.42025	Sterimol/B2: 3.71573	Sterimol/B3: 4.41159
Sterimol/B4: 4.81735	Sterimol/L: 19.9889

Surface and Volume Properties
Accessible surface: 577.249	Positive charged surface: 275.439	Negative charged surface: 301.81	Volume: 285.25
Hydrophobic surface: 483.743	Hydrophilic surface: 93.506

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

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Ions/Tautomers related molecules: no related molecules available.