MMsINC Database Search


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MMsINC code: MMs00158890

Type: Tautomer
Formula: C₂₀H₂₀N₂O₄

SMILES:

OC1=C(C(=O)c2ccc(cc2)C)C(N(CC(O)C)C1=O)c1ncccc1

InChI:

InChI=1/C20H20N2O4/c1-12-6-8-14(9-7-12)18(24)16-17(15-5-3-4-10-21-15)22(11-13(2)23)20(26)19(16)25/h3-10,13,17,23,25H,11H2,1-2H3/t13-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4412 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.35597	SlogP: 2.44462	Reactive groups: 1

Topological Properties
Globularity: 0.229747	Sterimol/B1: 2.86143	Sterimol/B2: 3.63394	Sterimol/B3: 6.99904
Sterimol/B4: 7.95289	Sterimol/L: 14.7969

Surface and Volume Properties
Accessible surface: 606.795	Positive charged surface: 374.194	Negative charged surface: 232.6	Volume: 335
Hydrophobic surface: 440.465	Hydrophilic surface: 166.33

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs00158889
ASINEX-ZINC00778986