MMsINC Database Search


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

MMsINC code: MMs02988770

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

o1c(ccc1C=C1C(=O)CC(CC1=O)(C)C)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H17NO5/c1-19(2)10-16(21)14(17(22)11-19)9-12-7-8-18(25-12)13-5-3-4-6-15(13)20(23)24/h3-9H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.162 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -6.61842	SlogP: 4.1964	Reactive groups: 1

Topological Properties
Globularity: 0.124687	Sterimol/B1: 2.13663	Sterimol/B2: 3.64413	Sterimol/B3: 5.30956
Sterimol/B4: 7.23465	Sterimol/L: 15.2645

Surface and Volume Properties
Accessible surface: 557.914	Positive charged surface: 296.505	Negative charged surface: 261.409	Volume: 307.5
Hydrophobic surface: 409.212	Hydrophilic surface: 148.702

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.