MMsINC Database Search


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MMsINC code: MMs01410506

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₄

SMILES:

Clc1cc(ccc1)C(OCC(=O)Nc1ccc(NC(=O)C)cc1)=O

InChI:

InChI=1/C17H15ClN2O4/c1-11(21)19-14-5-7-15(8-6-14)20-16(22)10-24-17(23)12-3-2-4-13(18)9-12/h2-9H,10H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0883 kcal/mol

Physical Properties
Molecular Weight: 346.77 g/mol	logS: -4.70678	SlogP: 3.0939	Reactive groups: 0

Topological Properties
Globularity: 0.0178049	Sterimol/B1: 2.63855	Sterimol/B2: 3.78946	Sterimol/B3: 4.58418
Sterimol/B4: 5.52001	Sterimol/L: 20.0769

Surface and Volume Properties
Accessible surface: 610.357	Positive charged surface: 322.906	Negative charged surface: 287.45	Volume: 308.875
Hydrophobic surface: 473.017	Hydrophilic surface: 137.34

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.