MMsINC Database Search


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

MMsINC code: MMs01418141

Type: Neutral
Formula: C₁₉H₂₀N₂O₈

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)C(OC(=O)c1cc(OC)cc(OC)c1)C

InChI:

InChI=1/C19H20N2O8/c1-11(29-19(23)12-7-14(26-2)10-15(8-12)27-3)18(22)20-16-9-13(21(24)25)5-6-17(16)28-4/h5-11H,1-4H3,(H,20,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.775 kcal/mol

Physical Properties
Molecular Weight: 404.375 g/mol	logS: -5.03162	SlogP: 2.8046	Reactive groups: 0

Topological Properties
Globularity: 0.0472415	Sterimol/B1: 2.10849	Sterimol/B2: 3.14617	Sterimol/B3: 6.22305
Sterimol/B4: 7.95972	Sterimol/L: 18.6872

Surface and Volume Properties
Accessible surface: 688.176	Positive charged surface: 446.126	Negative charged surface: 242.05	Volume: 358.25
Hydrophobic surface: 494.077	Hydrophilic surface: 194.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.