MMsINC Database Search


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MMsINC code: MMs02414219

Type: Neutral
Formula: C₁₆H₁₂N₂O₆

SMILES:

O1C=2C(=Nc3c1c(ccc3)C(OC)=O)C=C(N)C(=O)C=2C(OC)=O

InChI:

InChI=1/C16H12N2O6/c1-22-15(20)7-4-3-5-9-13(7)24-14-10(18-9)6-8(17)12(19)11(14)16(21)23-2/h3-6H,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1188 kcal/mol

Physical Properties
Molecular Weight: 328.28 g/mol	logS: -4.47373	SlogP: 0.7905	Reactive groups: 1

Topological Properties
Globularity: 0.00831536	Sterimol/B1: 2.37369	Sterimol/B2: 2.37778	Sterimol/B3: 4.00124
Sterimol/B4: 8.37302	Sterimol/L: 14.2962

Surface and Volume Properties
Accessible surface: 539.128	Positive charged surface: 402.55	Negative charged surface: 136.577	Volume: 282.25
Hydrophobic surface: 379.218	Hydrophilic surface: 159.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.