MMsINC Database Search


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

MMsINC code: MMs02892041

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

O=C(C(C)C)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C17H16N2O4/c1-11(2)16(20)12-6-8-14(9-7-12)18-17(21)13-4-3-5-15(10-13)19(22)23/h3-11H,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9701 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -4.86091	SlogP: 3.6858	Reactive groups: 0

Topological Properties
Globularity: 0.0292481	Sterimol/B1: 2.04834	Sterimol/B2: 4.20211	Sterimol/B3: 4.51266
Sterimol/B4: 4.82922	Sterimol/L: 18.7221

Surface and Volume Properties
Accessible surface: 558.641	Positive charged surface: 277.344	Negative charged surface: 281.297	Volume: 289.25
Hydrophobic surface: 373.577	Hydrophilic surface: 185.064

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.