MMsINC Database Search


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

MMsINC code: MMs01490356

Type: Neutral
Formula: C₂₁H₁₆N₂O₅

SMILES:

Oc1cc2c(cc1C(OCC(=O)N1CC(=O)Nc3c1cccc3)=O)cccc2

InChI:

InChI=1/C21H16N2O5/c24-18-10-14-6-2-1-5-13(14)9-15(18)21(27)28-12-20(26)23-11-19(25)22-16-7-3-4-8-17(16)23/h1-10,24H,11-12H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.25 kcal/mol

Physical Properties
Molecular Weight: 376.368 g/mol	logS: -5.52391	SlogP: 2.6875	Reactive groups: 0

Topological Properties
Globularity: 0.0140785	Sterimol/B1: 2.49414	Sterimol/B2: 2.6054	Sterimol/B3: 3.15483
Sterimol/B4: 7.67922	Sterimol/L: 18.4001

Surface and Volume Properties
Accessible surface: 623.617	Positive charged surface: 345.671	Negative charged surface: 266.875	Volume: 335.125
Hydrophobic surface: 443.59	Hydrophilic surface: 180.027

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