MMsINC Database Search


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

MMsINC code: MMs00590300

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(C(=O)c1ccccc1[N+](=O)[O-])c1ccccc1C(C)C

InChI:

InChI=1/C16H15NO4/c1-11(2)12-7-4-6-10-15(12)21-16(18)13-8-3-5-9-14(13)17(19)20/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.225 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -5.48008	SlogP: 3.9374	Reactive groups: 0

Topological Properties
Globularity: 0.0946057	Sterimol/B1: 2.08228	Sterimol/B2: 3.15863	Sterimol/B3: 4.86786
Sterimol/B4: 6.89098	Sterimol/L: 13.6302

Surface and Volume Properties
Accessible surface: 501.467	Positive charged surface: 255.205	Negative charged surface: 246.262	Volume: 265.375
Hydrophobic surface: 378.538	Hydrophilic surface: 122.929

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.