MMsINC Database Search


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MMsINC code: MMs01976051

Type: Ionized
Formula: C₁₆H₉O₅-

SMILES:

O\1c2c(ccc(O)c2)C(=O)/C/1=C/c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H10O5/c17-11-5-6-12-13(8-11)21-14(15(12)18)7-9-1-3-10(4-2-9)16(19)20/h1-8,17H,(H,19,20)/p-1/b14-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.797 kcal/mol

Physical Properties
Molecular Weight: 281.243 g/mol	logS: -4.41639	SlogP: 1.3719	Reactive groups: 1

Topological Properties
Globularity: 0.0387173	Sterimol/B1: 2.21377	Sterimol/B2: 4.04849	Sterimol/B3: 4.3407
Sterimol/B4: 5.05986	Sterimol/L: 15.6879

Surface and Volume Properties
Accessible surface: 492.395	Positive charged surface: 235.074	Negative charged surface: 257.321	Volume: 247.75
Hydrophobic surface: 309.746	Hydrophilic surface: 182.649

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01976050
IFLAB-ZINC00149781