MMsINC Database Search


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MMsINC code: MMs02340620

Type: Neutral
Formula: C₁₅H₁₂Cl₂O₂

SMILES:

Clc1cc(Cl)ccc1\C=C\Oc1ccccc1OC

InChI:

InChI=1/C15H12Cl2O2/c1-18-14-4-2-3-5-15(14)19-9-8-11-6-7-12(16)10-13(11)17/h2-10H,1H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0942 kcal/mol

Physical Properties
Molecular Weight: 295.165 g/mol	logS: -4.90316	SlogP: 5.0517	Reactive groups: 0

Topological Properties
Globularity: 0.0037971	Sterimol/B1: 2.34267	Sterimol/B2: 2.40475	Sterimol/B3: 3.18697
Sterimol/B4: 6.99037	Sterimol/L: 15.9268

Surface and Volume Properties
Accessible surface: 516.717	Positive charged surface: 232.484	Negative charged surface: 284.233	Volume: 264.375
Hydrophobic surface: 507.583	Hydrophilic surface: 9.134

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.