MMsINC Database Search


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MMsINC code: MMs01557128

Type: Neutral
Formula: C₁₉H₂₀N₂O₇

SMILES:

O(CC)c1cc(ccc1OCC)C(OCC(=O)Nc1ccccc1[N+](=O)[O-])=O

InChI:

InChI=1/C19H20N2O7/c1-3-26-16-10-9-13(11-17(16)27-4-2)19(23)28-12-18(22)20-14-7-5-6-8-15(14)21(24)25/h5-11H,3-4,12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.62 kcal/mol

Physical Properties
Molecular Weight: 388.376 g/mol	logS: -5.30845	SlogP: 3.1877	Reactive groups: 0

Topological Properties
Globularity: 0.0123284	Sterimol/B1: 2.57074	Sterimol/B2: 2.87463	Sterimol/B3: 3.12668
Sterimol/B4: 9.32246	Sterimol/L: 18.9565

Surface and Volume Properties
Accessible surface: 682.441	Positive charged surface: 410.703	Negative charged surface: 271.737	Volume: 348.375
Hydrophobic surface: 478.194	Hydrophilic surface: 204.247

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.