MMsINC Database Search


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MMsINC code: MMs02469642

Type: Neutral
Formula: C₁₇H₁₂N₂O₆

SMILES:

Oc1ccccc1N1C(=O)C(C(=O)Nc2ccccc2O)C(=O)C1=O

InChI:

InChI=1/C17H12N2O6/c20-11-7-3-1-5-9(11)18-15(23)13-14(22)17(25)19(16(13)24)10-6-2-4-8-12(10)21/h1-8,13,20-21H,(H,18,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6274 kcal/mol

Physical Properties
Molecular Weight: 340.291 g/mol	logS: -3.37749	SlogP: 0.795	Reactive groups: 0

Topological Properties
Globularity: 0.0632986	Sterimol/B1: 2.46045	Sterimol/B2: 3.02696	Sterimol/B3: 4.17628
Sterimol/B4: 6.41906	Sterimol/L: 16.3402

Surface and Volume Properties
Accessible surface: 546.635	Positive charged surface: 282.147	Negative charged surface: 264.487	Volume: 289.875
Hydrophobic surface: 331.409	Hydrophilic surface: 215.226

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.