MMsINC Database Search


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

MMsINC code: MMs02971691

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O(CCOc1ccc(cc1C)C)c1ccccc1C=C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C21H20N2O5/c1-13-7-8-17(14(2)11-13)27-9-10-28-18-6-4-3-5-15(18)12-16-19(24)22-21(26)23-20(16)25/h3-8,11-12H,9-10H2,1-2H3,(H2,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2086 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -5.34059	SlogP: 2.51064	Reactive groups: 0

Topological Properties
Globularity: 0.0911669	Sterimol/B1: 3.44453	Sterimol/B2: 4.58957	Sterimol/B3: 4.98593
Sterimol/B4: 7.58041	Sterimol/L: 16.764

Surface and Volume Properties
Accessible surface: 647.172	Positive charged surface: 400.221	Negative charged surface: 246.951	Volume: 353.625
Hydrophobic surface: 465.551	Hydrophilic surface: 181.621

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.