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MMsINC code: MMs00760618

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(CC(=O)Nc1ccc([N+](=O)[O-])cc1C)c1ccccc1OCC

InChI:

InChI=1/C17H18N2O5/c1-3-23-15-6-4-5-7-16(15)24-11-17(20)18-14-9-8-13(19(21)22)10-12(14)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)=115.692 kcal/mol

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

Topological Properties
Globularity: 0.0178229	Sterimol/B1: 2.05031	Sterimol/B2: 2.51618	Sterimol/B3: 3.1835
Sterimol/B4: 8.85547	Sterimol/L: 17.3829

Surface and Volume Properties
Accessible surface: 605.966	Positive charged surface: 341.643	Negative charged surface: 264.323	Volume: 305.25
Hydrophobic surface: 450.236	Hydrophilic surface: 155.73

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

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Ions/Tautomers related molecules: no related molecules available.