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MMsINC code: MMs01471260

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

O(c1ccc(cc1[N+](=O)[O-])C(=O)N)c1ccc(cc1)CCC(=O)C

InChI:

InChI=1/C17H16N2O5/c1-11(20)2-3-12-4-7-14(8-5-12)24-16-9-6-13(17(18)21)10-15(16)19(22)23/h4-10H,2-3H2,1H3,(H2,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9277 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -4.4656	SlogP: 3.00757	Reactive groups: 1

Topological Properties
Globularity: 0.0362219	Sterimol/B1: 2.80542	Sterimol/B2: 4.25341	Sterimol/B3: 4.59865
Sterimol/B4: 5.5946	Sterimol/L: 18.4592

Surface and Volume Properties
Accessible surface: 571.483	Positive charged surface: 308.263	Negative charged surface: 263.219	Volume: 296.125
Hydrophobic surface: 350.502	Hydrophilic surface: 220.981

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

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Ions/Tautomers related molecules: no related molecules available.