MMsINC Database Search


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MMsINC code: MMs01253501

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₂O₄

SMILES:

Clc1ccc(OCC(OCC(=O)Nc2ncc(Cl)cc2)=O)cc1

InChI:

InChI=1/C15H12Cl2N2O4/c16-10-1-4-12(5-2-10)22-9-15(21)23-8-14(20)19-13-6-3-11(17)7-18-13/h1-7H,8-9H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1887 kcal/mol

Physical Properties
Molecular Weight: 355.177 g/mol	logS: -4.36156	SlogP: 2.9491	Reactive groups: 1

Topological Properties
Globularity: 0.00353864	Sterimol/B1: 2.26671	Sterimol/B2: 2.48446	Sterimol/B3: 2.78929
Sterimol/B4: 5.51095	Sterimol/L: 21.3776

Surface and Volume Properties
Accessible surface: 597.31	Positive charged surface: 297.041	Negative charged surface: 300.269	Volume: 295.5
Hydrophobic surface: 485.38	Hydrophilic surface: 111.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.