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MMsINC code: MMs01976050

Type: Neutral
Formula: C₁₆H₁₀O₅

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)/b14-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6999 kcal/mol

Physical Properties
Molecular Weight: 282.251 g/mol	logS: -4.15594	SlogP: 2.7066	Reactive groups: 1

Topological Properties
Globularity: 0.00203276	Sterimol/B1: 2.097	Sterimol/B2: 2.33102	Sterimol/B3: 4.03243
Sterimol/B4: 5.32068	Sterimol/L: 16.1405

Surface and Volume Properties
Accessible surface: 491.523	Positive charged surface: 261.465	Negative charged surface: 230.058	Volume: 249
Hydrophobic surface: 298.613	Hydrophilic surface: 192.91

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01976051
IFLAB-ZINC00149781