MMsINC Database Search


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

MMsINC code: MMs02793690

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(CC(=O)Nc1ccccc1OCC)c1ccc([N+](=O)[O-])cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.304 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -4.75998	SlogP: 3.31942	Reactive groups: 0

Topological Properties
Globularity: 0.0180989	Sterimol/B1: 1.969	Sterimol/B2: 2.85422	Sterimol/B3: 3.26653
Sterimol/B4: 8.70906	Sterimol/L: 17.5739

Surface and Volume Properties
Accessible surface: 606.814	Positive charged surface: 349.818	Negative charged surface: 256.996	Volume: 305.75
Hydrophobic surface: 453.114	Hydrophilic surface: 153.7

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.