MMsINC Database Search


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MMsINC code: MMs01335631

Type: Neutral
Formula: C₁₅H₁₁Cl₃N₂O₄

SMILES:

Clc1ccccc1OCC(OCC(=O)Nc1ncc(Cl)cc1Cl)=O

InChI:

InChI=1/C15H11Cl3N2O4/c16-9-5-11(18)15(19-6-9)20-13(21)7-24-14(22)8-23-12-4-2-1-3-10(12)17/h1-6H,7-8H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4547 kcal/mol

Physical Properties
Molecular Weight: 389.622 g/mol	logS: -5.09585	SlogP: 3.6025	Reactive groups: 1

Topological Properties
Globularity: 0.00334077	Sterimol/B1: 2.37376	Sterimol/B2: 2.37684	Sterimol/B3: 2.7085
Sterimol/B4: 6.5421	Sterimol/L: 20.2382

Surface and Volume Properties
Accessible surface: 615.008	Positive charged surface: 275.958	Negative charged surface: 339.051	Volume: 311.375
Hydrophobic surface: 514.599	Hydrophilic surface: 100.409

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.