MMsINC Database Search


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

MMsINC code: MMs01230488

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C)c1ccc(cc1)CCNC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H16N2O4/c1-22-15-7-5-12(6-8-15)9-10-17-16(19)13-3-2-4-14(11-13)18(20)21/h2-8,11H,9-10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1512 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -4.20099	SlogP: 2.57587	Reactive groups: 0

Topological Properties
Globularity: 0.0379126	Sterimol/B1: 2.84033	Sterimol/B2: 3.7324	Sterimol/B3: 4.57402
Sterimol/B4: 4.98611	Sterimol/L: 19.674

Surface and Volume Properties
Accessible surface: 560.413	Positive charged surface: 312.954	Negative charged surface: 247.459	Volume: 280.375
Hydrophobic surface: 424.682	Hydrophilic surface: 135.731

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.