MMsINC Database Search


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MMsINC code: MMs01525607

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₄

SMILES:

Clc1cc(Cl)cc(C(OCC(=O)NCc2ccccc2OC)=O)c1N

InChI:

InChI=1/C17H16Cl2N2O4/c1-24-14-5-3-2-4-10(14)8-21-15(22)9-25-17(23)12-6-11(18)7-13(19)16(12)20/h2-7H,8-9,20H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4072 kcal/mol

Physical Properties
Molecular Weight: 383.231 g/mol	logS: -4.94692	SlogP: 3.3238	Reactive groups: 0

Topological Properties
Globularity: 0.0625547	Sterimol/B1: 2.1188	Sterimol/B2: 2.6975	Sterimol/B3: 5.38539
Sterimol/B4: 6.89404	Sterimol/L: 19.2322

Surface and Volume Properties
Accessible surface: 646.227	Positive charged surface: 356.006	Negative charged surface: 290.221	Volume: 327.375
Hydrophobic surface: 514.751	Hydrophilic surface: 131.476

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.