MMsINC Database Search


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MMsINC code: MMs03211886

Type: Neutral
Formula: C₂₀H₁₆N₂O₅

SMILES:

O1CC2=C(C=C3N(C(O)c4c3nc3c(c4)cccc3)C2=O)C(O)(CC)C1=O

InChI:

InChI=1/C20H16N2O5/c1-2-20(26)13-8-15-16-11(7-10-5-3-4-6-14(10)21-16)17(23)22(15)18(24)12(13)9-27-19(20)25/h3-8,17,23,26H,2,9H2,1H3/t17-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1485 kcal/mol

Physical Properties
Molecular Weight: 364.357 g/mol	logS: -4.09573	SlogP: 1.5124	Reactive groups: 0

Topological Properties
Globularity: 0.0323289	Sterimol/B1: 2.41249	Sterimol/B2: 2.51855	Sterimol/B3: 3.97653
Sterimol/B4: 7.76928	Sterimol/L: 16.1092

Surface and Volume Properties
Accessible surface: 573.432	Positive charged surface: 324.874	Negative charged surface: 242.042	Volume: 318.75
Hydrophobic surface: 360.449	Hydrophilic surface: 212.983

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.