MMsINC Database Search


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

MMsINC code: MMs03248811

Type: Neutral
Formula: C₁₉H₁₉NO₇

SMILES:

O(C)c1c(cccc1OC)\C=C\C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C19H19NO7/c1-24-16-7-5-6-12(19(16)27-4)8-9-15(21)13-10-17(25-2)18(26-3)11-14(13)20(22)23/h5-11H,1-4H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.913 kcal/mol

Physical Properties
Molecular Weight: 373.361 g/mol	logS: -4.95526	SlogP: 3.5253	Reactive groups: 1

Topological Properties
Globularity: 0.100489	Sterimol/B1: 3.64653	Sterimol/B2: 5.15967	Sterimol/B3: 5.4604
Sterimol/B4: 5.99908	Sterimol/L: 18.8044

Surface and Volume Properties
Accessible surface: 638.449	Positive charged surface: 441.535	Negative charged surface: 196.914	Volume: 338.25
Hydrophobic surface: 512.566	Hydrophilic surface: 125.883

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.