MMsINC Database Search


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

MMsINC code: MMs00376071

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(CC(=O)Nc1ccc([N+](=O)[O-])cc1)c1cccc(C)c1C

InChI:

InChI=1/C16H16N2O4/c1-11-4-3-5-15(12(11)2)22-10-16(19)17-13-6-8-14(9-7-13)18(20)21/h3-9H,10H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.372 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -4.85631	SlogP: 3.22914	Reactive groups: 0

Topological Properties
Globularity: 0.0145041	Sterimol/B1: 2.41266	Sterimol/B2: 2.80822	Sterimol/B3: 2.96138
Sterimol/B4: 5.83942	Sterimol/L: 18.3841

Surface and Volume Properties
Accessible surface: 549.548	Positive charged surface: 288.647	Negative charged surface: 260.901	Volume: 279.75
Hydrophobic surface: 419.541	Hydrophilic surface: 130.007

Pharmacophoric Properties
Hydrogen bond donors: 1	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.