MMsINC Database Search


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MMsINC code: MMs01488420

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(C)c1ccccc1CNC(=O)COC(=O)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C18H18N2O6/c1-12-7-8-13(9-15(12)20(23)24)18(22)26-11-17(21)19-10-14-5-3-4-6-16(14)25-2/h3-9H,10-11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4628 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -4.70816	SlogP: 2.65142	Reactive groups: 0

Topological Properties
Globularity: 0.0489397	Sterimol/B1: 2.64219	Sterimol/B2: 3.92638	Sterimol/B3: 5.21751
Sterimol/B4: 5.51591	Sterimol/L: 19.7491

Surface and Volume Properties
Accessible surface: 638.263	Positive charged surface: 378.11	Negative charged surface: 260.153	Volume: 326
Hydrophobic surface: 468.052	Hydrophilic surface: 170.211

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.