MMsINC Database Search


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MMsINC code: MMs01872557

Type: Neutral
Formula: C₂₀H₁₆N₂O₅

SMILES:

O1CC2=C(C=C3N(Cc4c3nc3c(cc(O)cc3)c4)C2=O)C(O)(CC)C1=O

InChI:

InChI=1/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.58 kcal/mol

Physical Properties
Molecular Weight: 364.357 g/mol	logS: -4.05559	SlogP: 1.898	Reactive groups: 0

Topological Properties
Globularity: 0.0289218	Sterimol/B1: 2.16253	Sterimol/B2: 2.47459	Sterimol/B3: 3.99467
Sterimol/B4: 7.87755	Sterimol/L: 16.7073

Surface and Volume Properties
Accessible surface: 568.037	Positive charged surface: 340	Negative charged surface: 222.877	Volume: 320.875
Hydrophobic surface: 337.908	Hydrophilic surface: 230.129

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.