MMsINC Database Search


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MMsINC code: MMs02575381

Type: Neutral
Formula: C₂₃H₁₈Cl₂O₃

SMILES:

Clc1cccc(Cl)c1COc1ccc(cc1)\C=C\C(OCc1ccccc1)=O

InChI:

InChI=1/C23H18Cl2O3/c24-21-7-4-8-22(25)20(21)16-27-19-12-9-17(10-13-19)11-14-23(26)28-15-18-5-2-1-3-6-18/h1-14H,15-16H2/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8505 kcal/mol

Physical Properties
Molecular Weight: 413.3 g/mol	logS: -7.32719	SlogP: 6.8618	Reactive groups: 0

Topological Properties
Globularity: 0.0357506	Sterimol/B1: 2.34574	Sterimol/B2: 4.74377	Sterimol/B3: 4.74639
Sterimol/B4: 7.64793	Sterimol/L: 21.8704

Surface and Volume Properties
Accessible surface: 709.582	Positive charged surface: 318.905	Negative charged surface: 390.677	Volume: 380.625
Hydrophobic surface: 654.946	Hydrophilic surface: 54.636

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.