MMsINC Database Search


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MMsINC code: MMs02619628

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O(C(=O)C)c1ccc(cc1OC)\C=C(\C#N)/c1cc(OCC)c(OCC)cc1

InChI:

InChI=1/C22H23NO5/c1-5-26-19-10-8-17(13-22(19)27-6-2)18(14-23)11-16-7-9-20(28-15(3)24)21(12-16)25-4/h7-13H,5-6H2,1-4H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.402 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -5.1782	SlogP: 4.48208	Reactive groups: 0

Topological Properties
Globularity: 0.0780871	Sterimol/B1: 2.49512	Sterimol/B2: 5.00352	Sterimol/B3: 5.07143
Sterimol/B4: 8.58423	Sterimol/L: 20.1071

Surface and Volume Properties
Accessible surface: 713.746	Positive charged surface: 478.406	Negative charged surface: 235.34	Volume: 375.375
Hydrophobic surface: 557.833	Hydrophilic surface: 155.913

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.