MMsINC Database Search


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MMsINC code: MMs00455864

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

o1cccc1C(=O)NC(Cc1ccccc1)C(OCc1cc(OC)ccc1)=O

InChI:

InChI=1/C22H21NO5/c1-26-18-10-5-9-17(13-18)15-28-22(25)19(14-16-7-3-2-4-8-16)23-21(24)20-11-6-12-27-20/h2-13,19H,14-15H2,1H3,(H,23,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7442 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -5.3384	SlogP: 3.63907	Reactive groups: 0

Topological Properties
Globularity: 0.0668948	Sterimol/B1: 2.47388	Sterimol/B2: 5.6011	Sterimol/B3: 5.81918
Sterimol/B4: 5.87546	Sterimol/L: 19.0186

Surface and Volume Properties
Accessible surface: 665.434	Positive charged surface: 407.819	Negative charged surface: 257.615	Volume: 365.625
Hydrophobic surface: 582.784	Hydrophilic surface: 82.65

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.