MMsINC Database Search


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

MMsINC code: MMs00617203

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CC(=O)Nc1cc([N+](=O)[O-])ccc1C)c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.362 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -5.01678	SlogP: 3.53756	Reactive groups: 0

Topological Properties
Globularity: 0.0176394	Sterimol/B1: 2.40508	Sterimol/B2: 3.11081	Sterimol/B3: 4.00822
Sterimol/B4: 6.16645	Sterimol/L: 17.2757

Surface and Volume Properties
Accessible surface: 582.802	Positive charged surface: 316.164	Negative charged surface: 266.638	Volume: 296.375
Hydrophobic surface: 460.154	Hydrophilic surface: 122.648

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.