MMsINC Database Search


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MMsINC code: MMs01415845

Type: Neutral
Formula: C₁₆H₁₃ClFNO₃

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)c1ccccc1F

InChI:

InChI=1/C16H13ClFNO3/c17-12-7-5-11(6-8-12)9-19-15(20)10-22-16(21)13-3-1-2-4-14(13)18/h1-8H,9-10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4953 kcal/mol

Physical Properties
Molecular Weight: 321.735 g/mol	logS: -4.73635	SlogP: 3.2187	Reactive groups: 0

Topological Properties
Globularity: 0.0332898	Sterimol/B1: 2.55084	Sterimol/B2: 3.61841	Sterimol/B3: 3.61883
Sterimol/B4: 5.57404	Sterimol/L: 19.7214

Surface and Volume Properties
Accessible surface: 571.134	Positive charged surface: 283.76	Negative charged surface: 287.374	Volume: 281.875
Hydrophobic surface: 482.564	Hydrophilic surface: 88.57

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.