MMsINC Database Search


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

MMsINC code: MMs00776529

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(C)c1cc([N+](=O)[O-])ccc1NC(=O)c1cc(OCCC)ccc1

InChI:

InChI=1/C17H18N2O5/c1-3-9-24-14-6-4-5-12(10-14)17(20)18-15-8-7-13(19(21)22)11-16(15)23-2/h4-8,10-11H,3,9H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.834 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -4.77484	SlogP: 3.6445	Reactive groups: 0

Topological Properties
Globularity: 0.0167783	Sterimol/B1: 2.73947	Sterimol/B2: 3.24519	Sterimol/B3: 4.54128
Sterimol/B4: 5.5513	Sterimol/L: 19.8353

Surface and Volume Properties
Accessible surface: 599.289	Positive charged surface: 358.548	Negative charged surface: 240.741	Volume: 306.125
Hydrophobic surface: 446.105	Hydrophilic surface: 153.184

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.