MMsINC Database Search


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MMsINC code: MMs01482015

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(CC(OCC(=O)NC(C)c1ccccc1)=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H18N2O6/c1-13(14-7-3-2-4-8-14)19-17(21)11-26-18(22)12-25-16-10-6-5-9-15(16)20(23)24/h2-10,13H,11-12H2,1H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3597 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -4.90134	SlogP: 2.4897	Reactive groups: 1

Topological Properties
Globularity: 0.0256441	Sterimol/B1: 2.20542	Sterimol/B2: 2.68458	Sterimol/B3: 5.26878
Sterimol/B4: 6.57626	Sterimol/L: 20.5026

Surface and Volume Properties
Accessible surface: 640.26	Positive charged surface: 347.749	Negative charged surface: 292.511	Volume: 324
Hydrophobic surface: 464.281	Hydrophilic surface: 175.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.