MMsINC Database Search


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MMsINC code: MMs01478004

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O₄

SMILES:

Clc1cc(Cl)cc(C(OCC(=O)Nc2cc(ccc2)C(=O)C)=O)c1N

InChI:

InChI=1/C17H14Cl2N2O4/c1-9(22)10-3-2-4-12(5-10)21-15(23)8-25-17(24)13-6-11(18)7-14(19)16(13)20/h2-7H,8,20H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2413 kcal/mol

Physical Properties
Molecular Weight: 381.215 g/mol	logS: -5.26477	SlogP: 3.5737	Reactive groups: 0

Topological Properties
Globularity: 0.0197081	Sterimol/B1: 2.36201	Sterimol/B2: 3.54764	Sterimol/B3: 3.8863
Sterimol/B4: 7.0151	Sterimol/L: 18.497

Surface and Volume Properties
Accessible surface: 616.662	Positive charged surface: 296.698	Negative charged surface: 319.964	Volume: 319.625
Hydrophobic surface: 457.293	Hydrophilic surface: 159.369

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.