MMsINC Database Search


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MMsINC code: MMs01377556

Type: Neutral
Formula: C₁₆H₁₃Cl₃N₂O₄

SMILES:

Clc1cc(Cl)cnc1NC(=O)C(OC(=O)COc1ccc(Cl)cc1)C

InChI:

InChI=1/C16H13Cl3N2O4/c1-9(16(23)21-15-13(19)6-11(18)7-20-15)25-14(22)8-24-12-4-2-10(17)3-5-12/h2-7,9H,8H2,1H3,(H,20,21,23)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.297 kcal/mol

Physical Properties
Molecular Weight: 403.649 g/mol	logS: -5.42306	SlogP: 3.991	Reactive groups: 1

Topological Properties
Globularity: 0.0252362	Sterimol/B1: 2.13729	Sterimol/B2: 2.4367	Sterimol/B3: 4.35961
Sterimol/B4: 7.05108	Sterimol/L: 21.1328

Surface and Volume Properties
Accessible surface: 641.388	Positive charged surface: 283.272	Negative charged surface: 358.115	Volume: 328.875
Hydrophobic surface: 530.065	Hydrophilic surface: 111.323

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.