MMsINC Database Search


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MMsINC code: MMs00257821

Type: Neutral
Formula: C₂₂H₁₅ClO₃

SMILES:

Clc1ccc(cc1)COc1cc2OC(=O)C=C(c2cc1)c1ccccc1

InChI:

InChI=1/C22H15ClO3/c23-17-8-6-15(7-9-17)14-25-18-10-11-19-20(16-4-2-1-3-5-16)13-22(24)26-21(19)12-18/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.903 kcal/mol

Physical Properties
Molecular Weight: 362.812 g/mol	logS: -7.10106	SlogP: 5.35339	Reactive groups: 0

Topological Properties
Globularity: 0.0543621	Sterimol/B1: 2.36062	Sterimol/B2: 3.59068	Sterimol/B3: 3.64577
Sterimol/B4: 8.69286	Sterimol/L: 18.8099

Surface and Volume Properties
Accessible surface: 621.453	Positive charged surface: 296.851	Negative charged surface: 324.601	Volume: 334.75
Hydrophobic surface: 545.589	Hydrophilic surface: 75.864

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.