MMsINC Database Search


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

MMsINC code: MMs01586668

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O(C(C(=O)c1c2c([nH]c1C)cccc2)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H16N2O4/c1-11-17(15-5-3-4-6-16(15)19-11)18(21)12(2)24-14-9-7-13(8-10-14)20(22)23/h3-10,12,19H,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.841 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -5.25524	SlogP: 4.03472	Reactive groups: 0

Topological Properties
Globularity: 0.0870015	Sterimol/B1: 2.15303	Sterimol/B2: 4.11509	Sterimol/B3: 4.42979
Sterimol/B4: 7.74269	Sterimol/L: 17.1942

Surface and Volume Properties
Accessible surface: 560.711	Positive charged surface: 262.212	Negative charged surface: 294.451	Volume: 301.25
Hydrophobic surface: 399.131	Hydrophilic surface: 161.58

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.