MMsINC Database Search


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

MMsINC code: MMs00192339

Type: Neutral
Formula: C₂₁H₁₄N₂O₅

SMILES:

O(c1ccc([N+](=O)[O-])cc1)c1cc2c(cc1)C(=O)N(C2=O)c1cc(ccc1)C

InChI:

InChI=1/C21H14N2O5/c1-13-3-2-4-15(11-13)22-20(24)18-10-9-17(12-19(18)21(22)25)28-16-7-5-14(6-8-16)23(26)27/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.942 kcal/mol

Physical Properties
Molecular Weight: 374.352 g/mol	logS: -6.80545	SlogP: 4.49612	Reactive groups: 0

Topological Properties
Globularity: 0.0513891	Sterimol/B1: 2.2552	Sterimol/B2: 4.01607	Sterimol/B3: 4.31955
Sterimol/B4: 5.91717	Sterimol/L: 19.7644

Surface and Volume Properties
Accessible surface: 605.543	Positive charged surface: 287.595	Negative charged surface: 317.948	Volume: 331.375
Hydrophobic surface: 454.406	Hydrophilic surface: 151.137

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.