MMsINC Database Search


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

MMsINC code: MMs01736753

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

O1C(Nc2ccccc2C(=O)N)c2c(c(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C17H16N2O5/c1-22-12-8-7-10-13(14(12)23-2)17(21)24-16(10)19-11-6-4-3-5-9(11)15(18)20/h3-8,16,19H,1-2H3,(H2,18,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4048 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -3.71342	SlogP: 2.1793	Reactive groups: 0

Topological Properties
Globularity: 0.158907	Sterimol/B1: 2.20079	Sterimol/B2: 4.62665	Sterimol/B3: 5.03991
Sterimol/B4: 7.02811	Sterimol/L: 15.7012

Surface and Volume Properties
Accessible surface: 559.488	Positive charged surface: 374.002	Negative charged surface: 185.486	Volume: 295.25
Hydrophobic surface: 382.508	Hydrophilic surface: 176.98

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.