MMsINC Database Search


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MMsINC code: MMs03530019

Type: Neutral
Formula: C₂₂H₂₅NO₅

SMILES:

O(C(C)C)c1ccc(cc1OC)\C=C/C(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C22H25NO5/c1-5-27-22(25)17-8-6-7-9-18(17)23-21(24)13-11-16-10-12-19(28-15(2)3)20(14-16)26-4/h6-15H,5H2,1-4H3,(H,23,24)/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.298 kcal/mol

Physical Properties
Molecular Weight: 383.444 g/mol	logS: -5.32481	SlogP: 4.311	Reactive groups: 0

Topological Properties
Globularity: 0.145252	Sterimol/B1: 2.40543	Sterimol/B2: 4.73835	Sterimol/B3: 6.63344
Sterimol/B4: 7.39011	Sterimol/L: 17.7151

Surface and Volume Properties
Accessible surface: 704.859	Positive charged surface: 491.09	Negative charged surface: 213.77	Volume: 376.875
Hydrophobic surface: 583.238	Hydrophilic surface: 121.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.