MMsINC Database Search


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MMsINC code: MMs03322686

Type: Neutral
Formula: C₁₉H₁₈N₂O₈

SMILES:

O(C(=O)C(NC(OCc1ccccc1)=O)CC(OC)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H18N2O8/c1-27-17(22)11-16(20-19(24)28-12-13-5-3-2-4-6-13)18(23)29-15-9-7-14(8-10-15)21(25)26/h2-10,16H,11-12H2,1H3,(H,20,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3382 kcal/mol

Physical Properties
Molecular Weight: 402.359 g/mol	logS: -4.82865	SlogP: 2.6247	Reactive groups: 1

Topological Properties
Globularity: 0.0769663	Sterimol/B1: 2.5558	Sterimol/B2: 2.74734	Sterimol/B3: 5.36386
Sterimol/B4: 9.14609	Sterimol/L: 19.5703

Surface and Volume Properties
Accessible surface: 686.807	Positive charged surface: 376.42	Negative charged surface: 310.387	Volume: 350.5
Hydrophobic surface: 498.244	Hydrophilic surface: 188.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.