MMsINC Database Search


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

MMsINC code: MMs02283699

Type: Neutral
Formula: C₁₉H₁₃NO₄

SMILES:

O(C(=O)c1ccccc1)c1ccc(cc1)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H13NO4/c21-19(15-6-2-1-3-7-15)24-16-12-10-14(11-13-16)17-8-4-5-9-18(17)20(22)23/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.764 kcal/mol

Physical Properties
Molecular Weight: 319.316 g/mol	logS: -6.71555	SlogP: 4.481	Reactive groups: 0

Topological Properties
Globularity: 0.044141	Sterimol/B1: 3.31465	Sterimol/B2: 3.60647	Sterimol/B3: 3.96222
Sterimol/B4: 4.99015	Sterimol/L: 18.4176

Surface and Volume Properties
Accessible surface: 555.355	Positive charged surface: 270.827	Negative charged surface: 281.245	Volume: 293.25
Hydrophobic surface: 466.907	Hydrophilic surface: 88.448

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.