MMsINC Database Search


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MMsINC code: MMs00639482

Type: Neutral
Formula: C₁₉H₂₂N₂O₆

SMILES:

O(CC)c1cc(ccc1OCC)CC(=O)Nc1cc([N+](=O)[O-])ccc1OC

InChI:

InChI=1/C19H22N2O6/c1-4-26-17-8-6-13(10-18(17)27-5-2)11-19(22)20-15-12-14(21(23)24)7-9-16(15)25-3/h6-10,12H,4-5,11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.619 kcal/mol

Physical Properties
Molecular Weight: 374.393 g/mol	logS: -5.01213	SlogP: 3.58197	Reactive groups: 0

Topological Properties
Globularity: 0.126862	Sterimol/B1: 2.4533	Sterimol/B2: 4.07411	Sterimol/B3: 5.78292
Sterimol/B4: 8.28177	Sterimol/L: 17.4883

Surface and Volume Properties
Accessible surface: 674.699	Positive charged surface: 448.318	Negative charged surface: 226.381	Volume: 345.125
Hydrophobic surface: 494.551	Hydrophilic surface: 180.148

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.