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MMsINC code: MMs00003494

Type: Neutral
Formula: C₉H₇Cl₃O₃

SMILES:

Clc1cc(Cl)c(Cl)cc1OC(C(O)=O)C

InChI:

InChI=1/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0291 kcal/mol

Physical Properties
Molecular Weight: 269.511 g/mol	logS: -3.96118	SlogP: 3.4987	Reactive groups: 0

Topological Properties
Globularity: 0.084395	Sterimol/B1: 2.293	Sterimol/B2: 3.87112	Sterimol/B3: 4.00981
Sterimol/B4: 6.04724	Sterimol/L: 13.0639

Surface and Volume Properties
Accessible surface: 432.151	Positive charged surface: 151.732	Negative charged surface: 280.42	Volume: 204.5
Hydrophobic surface: 315.433	Hydrophilic surface: 116.718

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00003495
ACROSORGANICS-ZINC00057638