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MMsINC code: MMs03245243

Type: Neutral
Formula: C₁₆H₁₁Cl₃O₃

SMILES:

Clc1cc(ccc1Cl)C(=O)CC(C(O)=O)c1ccc(Cl)cc1

InChI:

InChI=1/C16H11Cl3O3/c17-11-4-1-9(2-5-11)12(16(21)22)8-15(20)10-3-6-13(18)14(19)7-10/h1-7,12H,8H2,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0686 kcal/mol

Physical Properties
Molecular Weight: 357.62 g/mol	logS: -5.47435	SlogP: 5.088	Reactive groups: 0

Topological Properties
Globularity: 0.0813705	Sterimol/B1: 2.36764	Sterimol/B2: 4.55888	Sterimol/B3: 4.63448
Sterimol/B4: 5.82389	Sterimol/L: 16.9332

Surface and Volume Properties
Accessible surface: 552.077	Positive charged surface: 211.12	Negative charged surface: 340.957	Volume: 292.375
Hydrophobic surface: 456.967	Hydrophilic surface: 95.11

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03245244
PUBCHEM-ZINC05344493