MMsINC Database Search


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MMsINC code: MMs02863556

Type: Neutral
Formula: C₈H₆Cl₂O₂

SMILES:

Clc1cc(C(=O)CCl)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0342 kcal/mol

Physical Properties
Molecular Weight: 205.04 g/mol	logS: -2.82741	SlogP: 2.4671	Reactive groups: 1

Topological Properties
Globularity: 0.0256267	Sterimol/B1: 2.31291	Sterimol/B2: 2.4338	Sterimol/B3: 4.70507
Sterimol/B4: 4.75398	Sterimol/L: 11.3817

Surface and Volume Properties
Accessible surface: 363.156	Positive charged surface: 141.448	Negative charged surface: 221.708	Volume: 166
Hydrophobic surface: 219.885	Hydrophilic surface: 143.271

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.