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MMsINC code: MMs01552658

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₄

SMILES:

Clc1cc(C)c(NC(=O)COC(=O)c2cc(Cl)ccc2O)cc1

InChI:

InChI=1/C16H13Cl2NO4/c1-9-6-10(17)2-4-13(9)19-15(21)8-23-16(22)12-7-11(18)3-5-14(12)20/h2-7,20H,8H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6367 kcal/mol

Physical Properties
Molecular Weight: 354.189 g/mol	logS: -5.03014	SlogP: 3.80292	Reactive groups: 0

Topological Properties
Globularity: 0.0151518	Sterimol/B1: 2.08645	Sterimol/B2: 2.21718	Sterimol/B3: 3.2783
Sterimol/B4: 7.55247	Sterimol/L: 17.7386

Surface and Volume Properties
Accessible surface: 584.491	Positive charged surface: 274.28	Negative charged surface: 310.211	Volume: 297.125
Hydrophobic surface: 473.783	Hydrophilic surface: 110.708

Pharmacophoric Properties
Hydrogen bond donors: 2	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.