MMsINC Database Search


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MMsINC code: MMs00527989

Type: Neutral
Formula: C₂₀H₁₂N₂O₅

SMILES:

O(c1ccc(cc1)C(O)=O)c1cc2c(cc1)C(=O)N(C2=O)c1ncccc1

InChI:

InChI=1/C20H12N2O5/c23-18-15-9-8-14(27-13-6-4-12(5-7-13)20(25)26)11-16(15)19(24)22(18)17-3-1-2-10-21-17/h1-11H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2296 kcal/mol

Physical Properties
Molecular Weight: 360.325 g/mol	logS: -4.56382	SlogP: 3.3727	Reactive groups: 0

Topological Properties
Globularity: 0.0396055	Sterimol/B1: 3.67951	Sterimol/B2: 3.68523	Sterimol/B3: 4.44341
Sterimol/B4: 6.72356	Sterimol/L: 16.8186

Surface and Volume Properties
Accessible surface: 583.886	Positive charged surface: 325.659	Negative charged surface: 258.228	Volume: 314.25
Hydrophobic surface: 399.192	Hydrophilic surface: 184.694

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

MMs00527990
CHEMBLOCK-ZINC01445417