MMsINC Database Search


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MMsINC code: MMs00258712

Type: Ionized
Formula: C₂₁H₁₉N₂O₅-

SMILES:

O=C1N(C(C=C1Nc1ccccc1C(=O)[O-])(C(OCC)=O)C)c1ccccc1

InChI:

InChI=1/C21H20N2O5/c1-3-28-20(27)21(2)13-17(18(24)23(21)14-9-5-4-6-10-14)22-16-12-8-7-11-15(16)19(25)26/h4-13,22H,3H2,1-2H3,(H,25,26)/p-1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5046 kcal/mol

Physical Properties
Molecular Weight: 379.392 g/mol	logS: -5.08443	SlogP: 1.7145	Reactive groups: 0

Topological Properties
Globularity: 0.171649	Sterimol/B1: 1.98218	Sterimol/B2: 2.57981	Sterimol/B3: 7.59698
Sterimol/B4: 8.62285	Sterimol/L: 15.2979

Surface and Volume Properties
Accessible surface: 632.122	Positive charged surface: 351.811	Negative charged surface: 280.311	Volume: 354.5
Hydrophobic surface: 465.854	Hydrophilic surface: 166.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00258711
ASINEX-ZINC01823490