MMsINC Database Search


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MMsINC code: MMs02115930

Type: Neutral
Formula: C₂₀H₁₅Cl₃O₂

SMILES:

Clc1c(OCc2ccccc2)c(Cl)cc(Cl)c1OCc1ccccc1

InChI:

InChI=1/C20H15Cl3O2/c21-16-11-17(22)20(25-13-15-9-5-2-6-10-15)18(23)19(16)24-12-14-7-3-1-4-8-14/h1-11H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0506 kcal/mol

Physical Properties
Molecular Weight: 393.697 g/mol	logS: -7.22431	SlogP: 7.3376	Reactive groups: 0

Topological Properties
Globularity: 0.0150066	Sterimol/B1: 2.57206	Sterimol/B2: 3.2582	Sterimol/B3: 3.28743
Sterimol/B4: 7.75843	Sterimol/L: 18.0998

Surface and Volume Properties
Accessible surface: 619.039	Positive charged surface: 268.08	Negative charged surface: 350.96	Volume: 346.375
Hydrophobic surface: 596.661	Hydrophilic surface: 22.378

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.