MMsINC Database Search


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

MMsINC code: MMs02346420

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O(C(=O)C(C(C(N)c1ccccc1)c1cc([N+](=O)[O-])ccc1)C(OC)=O)C

InChI:

InChI=1/C19H20N2O6/c1-26-18(22)16(19(23)27-2)15(17(20)12-7-4-3-5-8-12)13-9-6-10-14(11-13)21(24)25/h3-11,15-17H,20H2,1-2H3/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.653 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -4.11678	SlogP: 2.4361	Reactive groups: 0

Topological Properties
Globularity: 0.507893	Sterimol/B1: 2.40449	Sterimol/B2: 5.0465	Sterimol/B3: 7.4492
Sterimol/B4: 7.71353	Sterimol/L: 13.3697

Surface and Volume Properties
Accessible surface: 580.512	Positive charged surface: 365.818	Negative charged surface: 214.694	Volume: 339.625
Hydrophobic surface: 408.952	Hydrophilic surface: 171.56

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.