MMsINC Database Search


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MMsINC code: MMs01481890

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O(CC(OCC(=O)c1cc(n(CC=C)c1C)C)=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H20N2O6/c1-4-9-20-13(2)10-15(14(20)3)17(22)11-27-19(23)12-26-18-8-6-5-7-16(18)21(24)25/h4-8,10H,1,9,11-12H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.329 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -4.19315	SlogP: 3.27044	Reactive groups: 1

Topological Properties
Globularity: 0.0147105	Sterimol/B1: 2.31925	Sterimol/B2: 2.83583	Sterimol/B3: 3.88792
Sterimol/B4: 7.16396	Sterimol/L: 20.4763

Surface and Volume Properties
Accessible surface: 651.411	Positive charged surface: 356.109	Negative charged surface: 295.302	Volume: 346.375
Hydrophobic surface: 446.554	Hydrophilic surface: 204.857

Pharmacophoric Properties
Hydrogen bond donors: 0	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.