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MMsINC code: MMs03140079

Type: Neutral
Formula: C₁₇H₁₄Cl₃NO₄

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)Nc1cc(Cl)ccc1C(O)=O

InChI:

InChI=1/C17H14Cl3NO4/c18-10-4-6-15(13(20)8-10)25-7-1-2-16(22)21-14-9-11(19)3-5-12(14)17(23)24/h3-6,8-9H,1-2,7H2,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0389 kcal/mol

Physical Properties
Molecular Weight: 402.661 g/mol	logS: -5.68765	SlogP: 5.1427	Reactive groups: 0

Topological Properties
Globularity: 0.0163287	Sterimol/B1: 2.8251	Sterimol/B2: 3.38638	Sterimol/B3: 4.48887
Sterimol/B4: 6.37305	Sterimol/L: 19.7344

Surface and Volume Properties
Accessible surface: 640.602	Positive charged surface: 283.589	Negative charged surface: 357.014	Volume: 330.125
Hydrophobic surface: 517.063	Hydrophilic surface: 123.539

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03140080
PUBCHEM-ZINC04599834