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MMsINC code: MMs00774264

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₄

SMILES:

Clc1cc(C)c(OC(C(=O)Nc2cc(Cl)ccc2C(O)=O)C)cc1

InChI:

InChI=1/C17H15Cl2NO4/c1-9-7-11(18)4-6-15(9)24-10(2)16(21)20-14-8-12(19)3-5-13(14)17(22)23/h3-8,10H,1-2H3,(H,20,21)(H,22,23)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8745 kcal/mol

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

Topological Properties
Globularity: 0.0490084	Sterimol/B1: 2.59665	Sterimol/B2: 3.56276	Sterimol/B3: 4.37291
Sterimol/B4: 7.42176	Sterimol/L: 16.9717

Surface and Volume Properties
Accessible surface: 596.226	Positive charged surface: 274.932	Negative charged surface: 321.295	Volume: 311.25
Hydrophobic surface: 464.279	Hydrophilic surface: 131.947

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

MMs00774265
CHEMBRIDGE-ZINC04649194