MMsINC Database Search


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MMsINC code: MMs03902300

Type: Neutral
Formula: C₁₉H₁₈N₂O₆

SMILES:

O(CC)c1ccc(NC(=O)COC(=O)\C=C/c2ccccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C19H18N2O6/c1-2-26-16-10-8-15(9-11-16)20-18(22)13-27-19(23)12-7-14-5-3-4-6-17(14)21(24)25/h3-12H,2,13H2,1H3,(H,20,22)/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.468 kcal/mol

Physical Properties
Molecular Weight: 370.361 g/mol	logS: -5.43668	SlogP: 3.1886	Reactive groups: 0

Topological Properties
Globularity: 0.0261308	Sterimol/B1: 3.52989	Sterimol/B2: 3.94422	Sterimol/B3: 4.25212
Sterimol/B4: 4.79759	Sterimol/L: 21.6448

Surface and Volume Properties
Accessible surface: 652.511	Positive charged surface: 373.323	Negative charged surface: 279.189	Volume: 335.375
Hydrophobic surface: 479.007	Hydrophilic surface: 173.504

Pharmacophoric Properties
Hydrogen bond donors: 1	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.