MMsINC Database Search


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MMsINC code: MMs00567657

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

SMILES:

O(CC)c1ccc(cc1)C(NC(=O)c1cc([N+](=O)[O-])ccc1)CC(OCC)=O

InChI:

InChI=1/C20H22N2O6/c1-3-27-17-10-8-14(9-11-17)18(13-19(23)28-4-2)21-20(24)15-6-5-7-16(12-15)22(25)26/h5-12,18H,3-4,13H2,1-2H3,(H,21,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3622 kcal/mol

Physical Properties
Molecular Weight: 386.404 g/mol	logS: -5.08403	SlogP: 3.5133	Reactive groups: 1

Topological Properties
Globularity: 0.0646501	Sterimol/B1: 2.21397	Sterimol/B2: 3.37008	Sterimol/B3: 4.0622
Sterimol/B4: 12.3281	Sterimol/L: 18.1942

Surface and Volume Properties
Accessible surface: 683.451	Positive charged surface: 393.392	Negative charged surface: 290.059	Volume: 358.375
Hydrophobic surface: 489.568	Hydrophilic surface: 193.883

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.