MMsINC Database Search


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

MMsINC code: MMs00780275

Type: Neutral
Formula: C₁₇H₁₅NO₇

SMILES:

O(C(=O)c1cccc([N+](=O)[O-])c1C)c1ccc(cc1OC)C(OC)=O

InChI:

InChI=1/C17H15NO7/c1-10-12(5-4-6-13(10)18(21)22)17(20)25-14-8-7-11(16(19)24-3)9-15(14)23-2/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.146 kcal/mol

Physical Properties
Molecular Weight: 345.307 g/mol	logS: -4.88175	SlogP: 2.91762	Reactive groups: 0

Topological Properties
Globularity: 0.0946126	Sterimol/B1: 2.33086	Sterimol/B2: 3.39205	Sterimol/B3: 6.26109
Sterimol/B4: 6.5301	Sterimol/L: 18.1117

Surface and Volume Properties
Accessible surface: 582.045	Positive charged surface: 359.467	Negative charged surface: 222.578	Volume: 300.875
Hydrophobic surface: 447.979	Hydrophilic surface: 134.066

Pharmacophoric Properties
Hydrogen bond donors: 0	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.