MMsINC Database Search


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MMsINC code: MMs02190744

Type: Neutral
Formula: C₂₀H₁₃NO₄

SMILES:

O1C(=N\C(=C\C2=COc3c(cccc3)C2=O)\C1=O)c1cc(ccc1)C

InChI:

InChI=1/C20H13NO4/c1-12-5-4-6-13(9-12)19-21-16(20(23)25-19)10-14-11-24-17-8-3-2-7-15(17)18(14)22/h2-11H,1H3/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.98 kcal/mol

Physical Properties
Molecular Weight: 331.327 g/mol	logS: -6.66387	SlogP: 3.34152	Reactive groups: 1

Topological Properties
Globularity: 0.00546027	Sterimol/B1: 2.195	Sterimol/B2: 2.78738	Sterimol/B3: 4.51218
Sterimol/B4: 6.38148	Sterimol/L: 17.9341

Surface and Volume Properties
Accessible surface: 571.005	Positive charged surface: 289.931	Negative charged surface: 281.074	Volume: 305
Hydrophobic surface: 453.787	Hydrophilic surface: 117.218

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

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.