MMsINC Database Search


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MMsINC code: MMs02899729

Type: Neutral
Formula: C₂₂H₁₄Cl₂O₃

SMILES:

Clc1cc(ccc1)COc1cc2OC(=O)C(=Cc2cc1)c1ccc(Cl)cc1

InChI:

InChI=1/C22H14Cl2O3/c23-17-7-4-15(5-8-17)20-11-16-6-9-19(12-21(16)27-22(20)25)26-13-14-2-1-3-18(24)10-14/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.232 kcal/mol

Physical Properties
Molecular Weight: 397.257 g/mol	logS: -7.83535	SlogP: 6.2984	Reactive groups: 0

Topological Properties
Globularity: 0.0372346	Sterimol/B1: 2.63251	Sterimol/B2: 2.66349	Sterimol/B3: 4.48908
Sterimol/B4: 5.50924	Sterimol/L: 21.7289

Surface and Volume Properties
Accessible surface: 652.218	Positive charged surface: 274.883	Negative charged surface: 377.335	Volume: 352.375
Hydrophobic surface: 588.393	Hydrophilic surface: 63.825

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.