MMsINC Database Search


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MMsINC code: MMs01242827

Type: Neutral
Formula: C₈H₆Cl₂O₂

SMILES:

Clc1ccc(OC(=O)CCl)cc1

InChI:

InChI=1/C8H6Cl2O2/c9-5-8(11)12-7-3-1-6(10)2-4-7/h1-4H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4398 kcal/mol

Physical Properties
Molecular Weight: 205.04 g/mol	logS: -3.23061	SlogP: 2.4842	Reactive groups: 1

Topological Properties
Globularity: 0.0498508	Sterimol/B1: 2.14667	Sterimol/B2: 2.6758	Sterimol/B3: 3.77388
Sterimol/B4: 4.86138	Sterimol/L: 13.0485

Surface and Volume Properties
Accessible surface: 377.52	Positive charged surface: 147.625	Negative charged surface: 229.894	Volume: 167.5
Hydrophobic surface: 271.518	Hydrophilic surface: 106.002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.