MMsINC Database Search


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

MMsINC code: MMs00823460

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

Oc1ccc([N+](=O)[O-])cc1C(=O)N(C(C(OC)=O)C)c1c(cccc1C)C

InChI:

InChI=1/C19H20N2O6/c1-11-6-5-7-12(2)17(11)20(13(3)19(24)27-4)18(23)15-10-14(21(25)26)8-9-16(15)22/h5-10,13,22H,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.387 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -4.73348	SlogP: 3.12554	Reactive groups: 0

Topological Properties
Globularity: 0.289842	Sterimol/B1: 3.58758	Sterimol/B2: 3.6792	Sterimol/B3: 5.82267
Sterimol/B4: 6.41588	Sterimol/L: 14.9725

Surface and Volume Properties
Accessible surface: 537.601	Positive charged surface: 305.815	Negative charged surface: 231.786	Volume: 334.25
Hydrophobic surface: 377.01	Hydrophilic surface: 160.591

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.