MMsINC Database Search


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MMsINC code: MMs00724532

Type: Neutral
Formula: C₁₉H₂₂N₂O₆

SMILES:

O(CCC)c1ccc(cc1OC)CC(=O)Nc1cc([N+](=O)[O-])ccc1OC

InChI:

InChI=1/C19H22N2O6/c1-4-9-27-17-7-5-13(10-18(17)26-3)11-19(22)20-15-12-14(21(23)24)6-8-16(15)25-2/h5-8,10,12H,4,9,11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.73 kcal/mol

Physical Properties
Molecular Weight: 374.393 g/mol	logS: -4.88669	SlogP: 3.58197	Reactive groups: 0

Topological Properties
Globularity: 0.122052	Sterimol/B1: 2.24503	Sterimol/B2: 4.73751	Sterimol/B3: 5.53299
Sterimol/B4: 8.14292	Sterimol/L: 18.6504

Surface and Volume Properties
Accessible surface: 673.828	Positive charged surface: 459.283	Negative charged surface: 214.544	Volume: 347.625
Hydrophobic surface: 514.704	Hydrophilic surface: 159.124

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.