MMsINC Database Search


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MMsINC code: MMs03137674

Type: Neutral
Formula: C₁₆H₁₂Cl₄O₂

SMILES:

Clc1cc(Cl)ccc1OC\C=C\COc1ccc(Cl)cc1Cl

InChI:

InChI=1/C16H12Cl4O2/c17-11-3-5-15(13(19)9-11)21-7-1-2-8-22-16-6-4-12(18)10-14(16)20/h1-6,9-10H,7-8H2/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1142 kcal/mol

Physical Properties
Molecular Weight: 378.082 g/mol	logS: -6.72296	SlogP: 6.3142	Reactive groups: 0

Topological Properties
Globularity: 0.0498782	Sterimol/B1: 2.90963	Sterimol/B2: 3.45573	Sterimol/B3: 4.58232
Sterimol/B4: 5.31437	Sterimol/L: 20.8022

Surface and Volume Properties
Accessible surface: 619.012	Positive charged surface: 223.491	Negative charged surface: 395.521	Volume: 312.5
Hydrophobic surface: 577.296	Hydrophilic surface: 41.716

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.