MMsINC Database Search


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

MMsINC code: MMs00823449

Type: Neutral
Formula: C₁₇H₁₅NO₅

SMILES:

O(C)c1cc(OC)ccc1C(=O)\C=C\c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H15NO5/c1-22-13-8-9-14(17(11-13)23-2)16(19)10-7-12-5-3-4-6-15(12)18(20)21/h3-11H,1-2H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.042 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -4.8545	SlogP: 3.5081	Reactive groups: 1

Topological Properties
Globularity: 0.0097006	Sterimol/B1: 1.969	Sterimol/B2: 2.65931	Sterimol/B3: 2.74476
Sterimol/B4: 8.63897	Sterimol/L: 16.0603

Surface and Volume Properties
Accessible surface: 555.683	Positive charged surface: 321.544	Negative charged surface: 234.139	Volume: 288.125
Hydrophobic surface: 438.865	Hydrophilic surface: 116.818

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.