MMsINC Database Search


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MMsINC code: MMs00822205

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O(C(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C(OCC)=O)c(nc1C)C)CC

InChI:

InChI=1/C19H20N2O6/c1-5-26-18(22)15-11(3)20-12(4)16(19(23)27-6-2)17(15)13-7-9-14(10-8-13)21(24)25/h7-10H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.413 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -5.38801	SlogP: 3.62704	Reactive groups: 0

Topological Properties
Globularity: 0.0927248	Sterimol/B1: 2.9943	Sterimol/B2: 4.48947	Sterimol/B3: 6.60959
Sterimol/B4: 6.89462	Sterimol/L: 15.6241

Surface and Volume Properties
Accessible surface: 617.363	Positive charged surface: 357.049	Negative charged surface: 259.91	Volume: 344.5
Hydrophobic surface: 429.434	Hydrophilic surface: 187.929

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.