MMsINC Database Search


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MMsINC code: MMs00567680

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

SMILES:

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

InChI:

InChI=1/C20H22N2O6/c1-3-27-17-11-7-14(8-12-17)18(13-19(23)28-4-2)21-20(24)15-5-9-16(10-6-15)22(25)26/h5-12,18H,3-4,13H2,1-2H3,(H,21,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8156 kcal/mol

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

Topological Properties
Globularity: 0.0712871	Sterimol/B1: 2.23342	Sterimol/B2: 3.46026	Sterimol/B3: 4.15677
Sterimol/B4: 12.443	Sterimol/L: 17.9721

Surface and Volume Properties
Accessible surface: 685.472	Positive charged surface: 394.106	Negative charged surface: 291.366	Volume: 360.5
Hydrophobic surface: 491.522	Hydrophilic surface: 193.95

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.