MMsINC Database Search


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

MMsINC code: MMs02686151

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

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

InChI:

InChI=1/C17H18N2O4/c1-3-23-16-9-7-13(8-10-16)12(2)18-17(20)14-5-4-6-15(11-14)19(21)22/h4-12H,3H2,1-2H3,(H,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3346 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.79394	SlogP: 3.58	Reactive groups: 0

Topological Properties
Globularity: 0.0408236	Sterimol/B1: 3.00367	Sterimol/B2: 3.05798	Sterimol/B3: 4.02831
Sterimol/B4: 6.79306	Sterimol/L: 18.6136

Surface and Volume Properties
Accessible surface: 579.622	Positive charged surface: 307.094	Negative charged surface: 272.528	Volume: 296.25
Hydrophobic surface: 413.923	Hydrophilic surface: 165.699

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.