MMsINC Database Search


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

MMsINC code: MMs01043665

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

o1c2cc(n(c2cc1)C(CC)C(=O)Nc1ccccc1OC)C(OC)=O

InChI:

InChI=1/C19H20N2O5/c1-4-13(18(22)20-12-7-5-6-8-16(12)24-2)21-14-9-10-26-17(14)11-15(21)19(23)25-3/h5-11,13H,4H2,1-3H3,(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.678 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -4.24668	SlogP: 3.7148	Reactive groups: 0

Topological Properties
Globularity: 0.208035	Sterimol/B1: 2.39349	Sterimol/B2: 4.18593	Sterimol/B3: 5.60096
Sterimol/B4: 8.05659	Sterimol/L: 14.8952

Surface and Volume Properties
Accessible surface: 582.912	Positive charged surface: 376.226	Negative charged surface: 206.686	Volume: 332.375
Hydrophobic surface: 493.375	Hydrophilic surface: 89.537

Pharmacophoric Properties
Hydrogen bond donors: 1	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.