MMsINC Database Search


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MMsINC code: MMs01407733

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(CC(=O)NCCc1ccc(OC)cc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H18N2O5/c1-23-14-8-6-13(7-9-14)10-11-18-17(20)12-24-16-5-3-2-4-15(16)19(21)22/h2-9H,10-12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.404 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -4.27781	SlogP: 2.34107	Reactive groups: 0

Topological Properties
Globularity: 0.0296485	Sterimol/B1: 2.78505	Sterimol/B2: 4.17599	Sterimol/B3: 4.6394
Sterimol/B4: 5.04427	Sterimol/L: 20.6423

Surface and Volume Properties
Accessible surface: 607.887	Positive charged surface: 367.677	Negative charged surface: 240.21	Volume: 304.875
Hydrophobic surface: 472.096	Hydrophilic surface: 135.791

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.