MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01346682

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

O(c1ccc(NC(=O)C(OC(=O)c2ccc(O)cc2)C)cc1)c1ccccc1

InChI:

InChI=1/C22H19NO5/c1-15(27-22(26)16-7-11-18(24)12-8-16)21(25)23-17-9-13-20(14-10-17)28-19-5-3-2-4-6-19/h2-15,24H,1H3,(H,23,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.392 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -5.51101	SlogP: 4.3685	Reactive groups: 0

Topological Properties
Globularity: 0.0485916	Sterimol/B1: 2.27003	Sterimol/B2: 3.61702	Sterimol/B3: 3.91966
Sterimol/B4: 8.27698	Sterimol/L: 20.126

Surface and Volume Properties
Accessible surface: 669.543	Positive charged surface: 380.96	Negative charged surface: 288.583	Volume: 355.375
Hydrophobic surface: 531.427	Hydrophilic surface: 138.116

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.