MMsINC Database Search


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MMsINC code: MMs02392776

Type: Neutral
Formula: C₂₀H₁₂Cl₂O₂

SMILES:

Clc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(Cl)cc1

InChI:

InChI=1/C20H12Cl2O2/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.61 kcal/mol

Physical Properties
Molecular Weight: 355.22 g/mol	logS: -6.89339	SlogP: 5.7672	Reactive groups: 0

Topological Properties
Globularity: 0.419795	Sterimol/B1: 3.67362	Sterimol/B2: 5.54497	Sterimol/B3: 6.95556
Sterimol/B4: 6.98094	Sterimol/L: 11.6648

Surface and Volume Properties
Accessible surface: 551.284	Positive charged surface: 208.321	Negative charged surface: 342.963	Volume: 309
Hydrophobic surface: 495.629	Hydrophilic surface: 55.655

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.