MMsINC Database Search


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

MMsINC code: MMs00068658

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(CC(=O)Nc1cc([N+](=O)[O-])ccc1C)c1ccc(cc1)C

InChI:

InChI=1/C16H16N2O4/c1-11-3-7-14(8-4-11)22-10-16(19)17-15-9-13(18(20)21)6-5-12(15)2/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)=98.5981 kcal/mol

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

Topological Properties
Globularity: 0.0124983	Sterimol/B1: 2.47874	Sterimol/B2: 2.79097	Sterimol/B3: 4.48252
Sterimol/B4: 5.69697	Sterimol/L: 17.3235

Surface and Volume Properties
Accessible surface: 565.834	Positive charged surface: 294.584	Negative charged surface: 271.249	Volume: 279.125
Hydrophobic surface: 437.122	Hydrophilic surface: 128.712

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.