MMsINC Database Search


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

MMsINC code: MMs03248826

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

O(C)c1ccccc1\C=C\C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C18H17NO6/c1-23-16-7-5-4-6-12(16)8-9-15(20)13-10-17(24-2)18(25-3)11-14(13)19(21)22/h4-11H,1-3H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.681 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -4.90488	SlogP: 3.5167	Reactive groups: 1

Topological Properties
Globularity: 0.0916316	Sterimol/B1: 2.39226	Sterimol/B2: 4.39456	Sterimol/B3: 5.99852
Sterimol/B4: 6.01518	Sterimol/L: 16.7755

Surface and Volume Properties
Accessible surface: 598.033	Positive charged surface: 388.478	Negative charged surface: 209.555	Volume: 314.125
Hydrophobic surface: 482.278	Hydrophilic surface: 115.755

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.