MMsINC Database Search


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MMsINC code: MMs00589119

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₂O₄

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NCC(OC)=O

InChI:

InChI=1/C14H12Cl2N2O4/c1-7-11(14(20)17-6-10(19)21-2)13(18-22-7)12-8(15)4-3-5-9(12)16/h3-5H,6H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6686 kcal/mol

Physical Properties
Molecular Weight: 343.166 g/mol	logS: -4.76268	SlogP: 2.85962	Reactive groups: 1

Topological Properties
Globularity: 0.166604	Sterimol/B1: 2.37904	Sterimol/B2: 4.71443	Sterimol/B3: 4.74772
Sterimol/B4: 9.91099	Sterimol/L: 12.8772

Surface and Volume Properties
Accessible surface: 548.847	Positive charged surface: 279.941	Negative charged surface: 268.906	Volume: 281.875
Hydrophobic surface: 453.372	Hydrophilic surface: 95.475

Pharmacophoric Properties
Hydrogen bond donors: 1	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.