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MMsINC code: MMs01073263

Type: Neutral
Formula: C₁₁H₆Cl₂O₃

SMILES:

Clc1c(cccc1Cl)-c1oc(cc1)C(O)=O

InChI:

InChI=1/C11H6Cl2O3/c12-7-3-1-2-6(10(7)13)8-4-5-9(16-8)11(14)15/h1-5H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3885 kcal/mol

Physical Properties
Molecular Weight: 257.072 g/mol	logS: -4.96961	SlogP: 3.9516	Reactive groups: 0

Topological Properties
Globularity: 0.0512858	Sterimol/B1: 2.39799	Sterimol/B2: 2.43259	Sterimol/B3: 3.67219
Sterimol/B4: 6.02096	Sterimol/L: 13.0472

Surface and Volume Properties
Accessible surface: 426.697	Positive charged surface: 170.255	Negative charged surface: 256.443	Volume: 206.125
Hydrophobic surface: 315.616	Hydrophilic surface: 111.081

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

MMs01073264
CHEMSTAR-ZINC00157395