MMsINC Database Search


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

MMsINC code: MMs01474172

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

o1cccc1CNc1ccccc1C(OCC(=O)Nc1ccccc1OC)=O

InChI:

InChI=1/C21H20N2O5/c1-26-19-11-5-4-10-18(19)23-20(24)14-28-21(25)16-8-2-3-9-17(16)22-13-15-7-6-12-27-15/h2-12,22H,13-14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.047 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -5.12935	SlogP: 3.9622	Reactive groups: 0

Topological Properties
Globularity: 0.0257484	Sterimol/B1: 2.22056	Sterimol/B2: 3.44591	Sterimol/B3: 4.76203
Sterimol/B4: 9.28214	Sterimol/L: 17.8651

Surface and Volume Properties
Accessible surface: 682.67	Positive charged surface: 423.969	Negative charged surface: 258.701	Volume: 357.25
Hydrophobic surface: 582.725	Hydrophilic surface: 99.945

Pharmacophoric Properties
Hydrogen bond donors: 2	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.