MMsINC Database Search


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MMsINC code: MMs03539622

Type: Neutral
Formula: C₁₂H₈Cl₂O

SMILES:

Clc1cc(O)c(cc1)-c1ccc(Cl)cc1

InChI:

InChI=1/C12H8Cl2O/c13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)15/h1-7,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8 kcal/mol

Physical Properties
Molecular Weight: 239.101 g/mol	logS: -4.91789	SlogP: 4.366	Reactive groups: 0

Topological Properties
Globularity: 0.0523583	Sterimol/B1: 2.16721	Sterimol/B2: 2.43657	Sterimol/B3: 3.19482
Sterimol/B4: 5.21299	Sterimol/L: 14.5838

Surface and Volume Properties
Accessible surface: 423.2	Positive charged surface: 158.348	Negative charged surface: 259.565	Volume: 207.875
Hydrophobic surface: 386.356	Hydrophilic surface: 36.844

Pharmacophoric Properties
Hydrogen bond donors: 1	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.