MMsINC Database Search


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

MMsINC code: MMs02256584

Type: Neutral
Formula: C₁₇H₁₅NO₆

SMILES:

O(C)c1cc(\C=C(/C(O)=O)\c2ccccc2)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C17H15NO6/c1-23-15-9-12(14(18(21)22)10-16(15)24-2)8-13(17(19)20)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,19,20)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.952 kcal/mol

Physical Properties
Molecular Weight: 329.308 g/mol	logS: -4.52858	SlogP: 3.2372	Reactive groups: 0

Topological Properties
Globularity: 0.087828	Sterimol/B1: 2.44756	Sterimol/B2: 3.43316	Sterimol/B3: 4.50236
Sterimol/B4: 9.06959	Sterimol/L: 16.4678

Surface and Volume Properties
Accessible surface: 545.33	Positive charged surface: 341.222	Negative charged surface: 204.108	Volume: 291.25
Hydrophobic surface: 394.677	Hydrophilic surface: 150.653

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02256585
NCID-ZINC01604063