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MMsINC code: MMs02875974

Type: Neutral
Formula: C₁₁H₁₀Cl₂O₃

SMILES:

Clc1cc(cc(Cl)c1OCC)\C=C\C(O)=O

InChI:

InChI=1/C11H10Cl2O3/c1-2-16-11-8(12)5-7(6-9(11)13)3-4-10(14)15/h3-6H,2H2,1H3,(H,14,15)/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4875 kcal/mol

Physical Properties
Molecular Weight: 261.104 g/mol	logS: -3.70627	SlogP: 3.4899	Reactive groups: 0

Topological Properties
Globularity: 0.0190228	Sterimol/B1: 2.50247	Sterimol/B2: 2.84654	Sterimol/B3: 4.20709
Sterimol/B4: 5.23483	Sterimol/L: 15.1315

Surface and Volume Properties
Accessible surface: 453.208	Positive charged surface: 200.557	Negative charged surface: 252.65	Volume: 220.25
Hydrophobic surface: 321.177	Hydrophilic surface: 132.031

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02875975
PUBCHEM-ZINC02140883