MMsINC Database Search


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

MMsINC code: MMs00377032

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O(C(=O)C([N+](=O)[O-])C(c1ccccc1)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C18H16N2O4/c1-24-18(21)17(20(22)23)16(12-7-3-2-4-8-12)14-11-19-15-10-6-5-9-13(14)15/h2-11,16-17,19H,1H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0175 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.52115	SlogP: 3.1181	Reactive groups: 1

Topological Properties
Globularity: 0.244119	Sterimol/B1: 2.55805	Sterimol/B2: 3.96414	Sterimol/B3: 4.38286
Sterimol/B4: 7.52161	Sterimol/L: 13.2804

Surface and Volume Properties
Accessible surface: 534.881	Positive charged surface: 296.598	Negative charged surface: 235.862	Volume: 298.75
Hydrophobic surface: 401.744	Hydrophilic surface: 133.137

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

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.