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MMsINC code: MMs02104185

Type: Neutral
Formula: C₁₆H₁₁Cl₃O₃

SMILES:

Clc1c(cccc1Cl)C(CC(=O)c1ccc(Cl)cc1)C(O)=O

InChI:

InChI=1/C16H11Cl3O3/c17-10-6-4-9(5-7-10)14(20)8-12(16(21)22)11-2-1-3-13(18)15(11)19/h1-7,12H,8H2,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1562 kcal/mol

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

Topological Properties
Globularity: 0.0939771	Sterimol/B1: 2.38125	Sterimol/B2: 3.09456	Sterimol/B3: 5.71238
Sterimol/B4: 6.05695	Sterimol/L: 16.3111

Surface and Volume Properties
Accessible surface: 544.338	Positive charged surface: 206.067	Negative charged surface: 338.27	Volume: 291
Hydrophobic surface: 449.992	Hydrophilic surface: 94.346

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

MMs02104186
KEYORGANICS-ZINC01397587