MMsINC Database Search


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MMsINC code: MMs02573128

Type: Neutral
Formula: C₂₃H₁₉ClO₃

SMILES:

Clc1ccccc1COc1ccc(cc1)\C=C\C(OCc1ccccc1)=O

InChI:

InChI=1/C23H19ClO3/c24-22-9-5-4-8-20(22)17-26-21-13-10-18(11-14-21)12-15-23(25)27-16-19-6-2-1-3-7-19/h1-15H,16-17H2/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7382 kcal/mol

Physical Properties
Molecular Weight: 378.855 g/mol	logS: -6.5929	SlogP: 6.2084	Reactive groups: 0

Topological Properties
Globularity: 0.0170995	Sterimol/B1: 3.22289	Sterimol/B2: 3.6172	Sterimol/B3: 3.61789
Sterimol/B4: 7.64583	Sterimol/L: 21.8708

Surface and Volume Properties
Accessible surface: 687.568	Positive charged surface: 337.806	Negative charged surface: 349.763	Volume: 366.75
Hydrophobic surface: 636.648	Hydrophilic surface: 50.92

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.