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MMsINC code: MMs01730945

Type: Neutral
Formula: C₁₁H₆Cl₂O₃

SMILES:

Clc1cc(ccc1Cl)-c1oc(cc1)C(O)=O

InChI:

InChI=1/C11H6Cl2O3/c12-7-2-1-6(5-8(7)13)9-3-4-10(16-9)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)=36.3841 kcal/mol

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

Topological Properties
Globularity: 2.18301e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09884	Sterimol/B3: 2.81462
Sterimol/B4: 5.35732	Sterimol/L: 14.1318

Surface and Volume Properties
Accessible surface: 432.179	Positive charged surface: 164.111	Negative charged surface: 268.068	Volume: 209.5
Hydrophobic surface: 322.969	Hydrophilic surface: 109.21

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

MMs01730946
IBS-ZINC00156744