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MMsINC code: MMs03808286

Type: Neutral
Formula: C₂₀H₁₃NO₆

SMILES:

OC(=O)c1cc(nc(C(O)=O)c1-c1ccccc1C(O)=O)-c1ccccc1

InChI:

InChI=1/C20H13NO6/c22-18(23)13-9-5-4-8-12(13)16-14(19(24)25)10-15(21-17(16)20(26)27)11-6-2-1-3-7-11/h1-10H,(H,22,23)(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.215 kcal/mol

Physical Properties
Molecular Weight: 363.325 g/mol	logS: -5.00942	SlogP: 3.5102	Reactive groups: 0

Topological Properties
Globularity: 0.117712	Sterimol/B1: 4.24468	Sterimol/B2: 5.28912	Sterimol/B3: 5.62883
Sterimol/B4: 5.94304	Sterimol/L: 16.355

Surface and Volume Properties
Accessible surface: 566.697	Positive charged surface: 314.424	Negative charged surface: 246.486	Volume: 318.125
Hydrophobic surface: 331.007	Hydrophilic surface: 235.69

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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

MMs03808287
PUBCHEM-ZINC06582545