MMsINC Database Search


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MMsINC code: MMs03538583

Type: Neutral
Formula: C₁₂H₈Cl₂O

SMILES:

Clc1cccc(Cl)c1-c1cc(O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3554 kcal/mol

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

Topological Properties
Globularity: 0.116288	Sterimol/B1: 2.87461	Sterimol/B2: 2.98185	Sterimol/B3: 4.39796
Sterimol/B4: 5.49739	Sterimol/L: 12.1255

Surface and Volume Properties
Accessible surface: 413.315	Positive charged surface: 179.722	Negative charged surface: 232.751	Volume: 207.375
Hydrophobic surface: 361.157	Hydrophilic surface: 52.158

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.