MMsINC Database Search


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

MMsINC code: MMs00536973

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

Oc1c(cc(cc1[N+](=O)[O-])C)\C=N\c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C17H16N2O5/c1-3-24-17(21)12-4-6-14(7-5-12)18-10-13-8-11(2)9-15(16(13)20)19(22)23/h4-10,20H,3H2,1-2H3/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1115 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -4.92076	SlogP: 3.53612	Reactive groups: 0

Topological Properties
Globularity: 0.0197414	Sterimol/B1: 2.54597	Sterimol/B2: 3.20536	Sterimol/B3: 3.51545
Sterimol/B4: 6.50244	Sterimol/L: 18.8411

Surface and Volume Properties
Accessible surface: 591.261	Positive charged surface: 337.513	Negative charged surface: 253.748	Volume: 300.375
Hydrophobic surface: 414.303	Hydrophilic surface: 176.958

Pharmacophoric Properties
Hydrogen bond donors: 1	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.