MMsINC Database Search


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

MMsINC code: MMs01451484

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(C(=O)c1cccc(C)c1C)CC(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C20H21NO5/c1-4-25-20(24)16-9-5-6-11-17(16)21-18(22)12-26-19(23)15-10-7-8-13(2)14(15)3/h5-11H,4,12H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.818 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -5.41982	SlogP: 3.27564	Reactive groups: 0

Topological Properties
Globularity: 0.0224492	Sterimol/B1: 2.47351	Sterimol/B2: 2.56479	Sterimol/B3: 4.12196
Sterimol/B4: 8.90738	Sterimol/L: 19.6166

Surface and Volume Properties
Accessible surface: 649.688	Positive charged surface: 414.119	Negative charged surface: 235.568	Volume: 342.75
Hydrophobic surface: 535.47	Hydrophilic surface: 114.218

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.