MMsINC Database Search


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

MMsINC code: MMs01911438

Type: Neutral
Formula: C₁₆H₁₄N₂O₅

SMILES:

O1c2c(OCC1C(=O)Nc1ccc([N+](=O)[O-])cc1C)cccc2

InChI:

InChI=1/C16H14N2O5/c1-10-8-11(18(20)21)6-7-12(10)17-16(19)15-9-22-13-4-2-3-5-14(13)23-15/h2-8,15H,9H2,1H3,(H,17,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.454 kcal/mol

Physical Properties
Molecular Weight: 314.297 g/mol	logS: -4.58161	SlogP: 2.68172	Reactive groups: 0

Topological Properties
Globularity: 0.0129216	Sterimol/B1: 2.01091	Sterimol/B2: 2.85301	Sterimol/B3: 3.06877
Sterimol/B4: 6.73661	Sterimol/L: 17.9181

Surface and Volume Properties
Accessible surface: 530.828	Positive charged surface: 278.062	Negative charged surface: 252.766	Volume: 275.375
Hydrophobic surface: 399.5	Hydrophilic surface: 131.328

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.