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MMsINC code: MMs02295406

Type: Neutral
Formula: C₁₁H₁₂Cl₂O₃

SMILES:

Clc1cc(Cl)c(OC)c(C(C(O)=O)C)c1C

InChI:

InChI=1/C11H12Cl2O3/c1-5-7(12)4-8(13)10(16-3)9(5)6(2)11(14)15/h4,6H,1-3H3,(H,14,15)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5496 kcal/mol

Physical Properties
Molecular Weight: 263.12 g/mol	logS: -3.29695	SlogP: 3.49852	Reactive groups: 0

Topological Properties
Globularity: 0.22372	Sterimol/B1: 1.97796	Sterimol/B2: 3.4968	Sterimol/B3: 3.85026
Sterimol/B4: 7.98486	Sterimol/L: 10.6993

Surface and Volume Properties
Accessible surface: 422.697	Positive charged surface: 205.247	Negative charged surface: 217.451	Volume: 220.125
Hydrophobic surface: 328.478	Hydrophilic surface: 94.219

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

MMs02295407
NCID-ZINC01657229