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MMsINC code: MMs00670595

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1c(cccc1C)C(O)=O)C

InChI:

InChI=1/C17H15Cl2NO4/c1-9-4-3-5-12(17(22)23)15(9)20-16(21)10(2)24-14-7-6-11(18)8-13(14)19/h3-8,10H,1-2H3,(H,20,21)(H,22,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.322 kcal/mol

Physical Properties
Molecular Weight: 368.216 g/mol	logS: -5.35735	SlogP: 4.40602	Reactive groups: 0

Topological Properties
Globularity: 0.0514603	Sterimol/B1: 2.28489	Sterimol/B2: 2.64163	Sterimol/B3: 5.17481
Sterimol/B4: 7.7853	Sterimol/L: 17.3376

Surface and Volume Properties
Accessible surface: 577.284	Positive charged surface: 271.434	Negative charged surface: 305.85	Volume: 315.75
Hydrophobic surface: 458.765	Hydrophilic surface: 118.519

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00670596
CHEMBRIDGE-ZINC01143291