MMsINC Database Search


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MMsINC code: MMs01462021

Type: Neutral
Formula: C₁₉H₂₀N₂O₈

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)C(OC(=O)c1cc(OC)c(OC)cc1)C

InChI:

InChI=1/C19H20N2O8/c1-11(29-19(23)12-5-7-16(27-3)17(9-12)28-4)18(22)20-14-10-13(21(24)25)6-8-15(14)26-2/h5-11H,1-4H3,(H,20,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.317 kcal/mol

Physical Properties
Molecular Weight: 404.375 g/mol	logS: -5.03162	SlogP: 2.8046	Reactive groups: 0

Topological Properties
Globularity: 0.0489334	Sterimol/B1: 2.07546	Sterimol/B2: 3.63288	Sterimol/B3: 6.18686
Sterimol/B4: 7.53825	Sterimol/L: 17.8285

Surface and Volume Properties
Accessible surface: 687.12	Positive charged surface: 450.211	Negative charged surface: 236.909	Volume: 357.25
Hydrophobic surface: 497.017	Hydrophilic surface: 190.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.