MMsINC Database Search


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MMsINC code: MMs02260836

Type: Neutral
Formula: C₁₃H₆Cl₂O₂

SMILES:

Clc1cc(O)c-2c(c1)C(=O)c1cc(Cl)ccc1-2

InChI:

InChI=1/C13H6Cl2O2/c14-6-1-2-8-9(3-6)13(17)10-4-7(15)5-11(16)12(8)10/h1-5,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3793 kcal/mol

Physical Properties
Molecular Weight: 265.095 g/mol	logS: -5.3452	SlogP: 3.9104	Reactive groups: 0

Topological Properties
Globularity: 0.00378349	Sterimol/B1: 2.12945	Sterimol/B2: 2.19183	Sterimol/B3: 3.20769
Sterimol/B4: 6.0205	Sterimol/L: 14.4225

Surface and Volume Properties
Accessible surface: 426.372	Positive charged surface: 149.927	Negative charged surface: 264.796	Volume: 213.375
Hydrophobic surface: 340.835	Hydrophilic surface: 85.537

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.