MMsINC Database Search


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

MMsINC code: MMs01977760

Type: Neutral
Formula: C₁₈H₁₄N₂O₄

SMILES:

O(C)c1c2c(cccc2)c(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C18H14N2O4/c1-24-17-11-10-16(14-4-2-3-5-15(14)17)19-18(21)12-6-8-13(9-7-12)20(22)23/h2-11H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.165 kcal/mol

Physical Properties
Molecular Weight: 322.32 g/mol	logS: -6.07336	SlogP: 4.0089	Reactive groups: 0

Topological Properties
Globularity: 0.0140455	Sterimol/B1: 2.09246	Sterimol/B2: 2.46953	Sterimol/B3: 2.73183
Sterimol/B4: 7.97933	Sterimol/L: 17.5455

Surface and Volume Properties
Accessible surface: 555.38	Positive charged surface: 281.066	Negative charged surface: 262.385	Volume: 291.625
Hydrophobic surface: 435.367	Hydrophilic surface: 120.013

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.