MMsINC Database Search


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MMsINC code: MMs01370639

Type: Neutral
Formula: C₂₂H₂₀ClNO₃

SMILES:

Clc1ccc(OC(C(=O)Nc2ccc(Oc3ccccc3)cc2)(C)C)cc1

InChI:

InChI=1/C22H20ClNO3/c1-22(2,27-20-12-8-16(23)9-13-20)21(25)24-17-10-14-19(15-11-17)26-18-6-4-3-5-7-18/h3-15H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.428 kcal/mol

Physical Properties
Molecular Weight: 381.859 g/mol	logS: -6.60311	SlogP: 5.9284	Reactive groups: 0

Topological Properties
Globularity: 0.0739681	Sterimol/B1: 1.99977	Sterimol/B2: 3.91051	Sterimol/B3: 5.66508
Sterimol/B4: 8.36925	Sterimol/L: 16.5556

Surface and Volume Properties
Accessible surface: 652.248	Positive charged surface: 336.037	Negative charged surface: 316.21	Volume: 358.25
Hydrophobic surface: 593.077	Hydrophilic surface: 59.171

Pharmacophoric Properties
Hydrogen bond donors: 1	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.