MMsINC Database Search


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MMsINC code: MMs01536936

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

o1cccc1CNc1ccccc1C(OCC(=O)NCc1cc(OC)ccc1)=O

InChI:

InChI=1/C22H22N2O5/c1-27-17-7-4-6-16(12-17)13-24-21(25)15-29-22(26)19-9-2-3-10-20(19)23-14-18-8-5-11-28-18/h2-12,23H,13-15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8541 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -5.07339	SlogP: 3.9063	Reactive groups: 0

Topological Properties
Globularity: 0.0374417	Sterimol/B1: 2.46421	Sterimol/B2: 5.16781	Sterimol/B3: 5.81463
Sterimol/B4: 8.21123	Sterimol/L: 19.0761

Surface and Volume Properties
Accessible surface: 720.782	Positive charged surface: 448.507	Negative charged surface: 272.276	Volume: 378
Hydrophobic surface: 603.925	Hydrophilic surface: 116.857

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.