MMsINC Database Search


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

MMsINC code: MMs01485634

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C(C(=O)Nc1ccc(cc1)C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O4/c1-11-3-5-13(6-4-11)17-16(19)12(2)22-15-9-7-14(8-10-15)18(20)21/h3-10,12H,1-2H3,(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.165 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -5.02305	SlogP: 3.30922	Reactive groups: 0

Topological Properties
Globularity: 0.0415672	Sterimol/B1: 2.54767	Sterimol/B2: 3.52803	Sterimol/B3: 4.33534
Sterimol/B4: 4.5394	Sterimol/L: 18.6882

Surface and Volume Properties
Accessible surface: 550.881	Positive charged surface: 278.75	Negative charged surface: 272.132	Volume: 281
Hydrophobic surface: 405.986	Hydrophilic surface: 144.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.