MMsINC Database Search


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MMsINC code: MMs00646352

Type: Neutral
Formula: C₁₉H₁₃Cl₃N₂O₄

SMILES:

ClC1=C(Nc2cc(ccc2)C(OCC)=O)C(=O)N(C1=O)c1cc(Cl)ccc1Cl

InChI:

InChI=1/C19H13Cl3N2O4/c1-2-28-19(27)10-4-3-5-12(8-10)23-16-15(22)17(25)24(18(16)26)14-9-11(20)6-7-13(14)21/h3-9,23H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.412 kcal/mol

Physical Properties
Molecular Weight: 439.682 g/mol	logS: -7.18765	SlogP: 4.7147	Reactive groups: 1

Topological Properties
Globularity: 0.0469842	Sterimol/B1: 3.09505	Sterimol/B2: 4.28881	Sterimol/B3: 4.58778
Sterimol/B4: 7.32117	Sterimol/L: 19.7973

Surface and Volume Properties
Accessible surface: 664.141	Positive charged surface: 278.14	Negative charged surface: 386.001	Volume: 360.875
Hydrophobic surface: 522.602	Hydrophilic surface: 141.539

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.