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MMsINC code: MMs00115327

Type: Neutral
Formula: C₁₀H₈O₅

SMILES:

O1C(c2c(cc(O)cc2)C1=O)CC(O)=O

InChI:

InChI=1/C10H8O5/c11-5-1-2-6-7(3-5)10(14)15-8(6)4-9(12)13/h1-3,8,11H,4H2,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1583 kcal/mol

Physical Properties
Molecular Weight: 208.169 g/mol	logS: -1.40482	SlogP: 1.1739	Reactive groups: 0

Topological Properties
Globularity: 0.0599768	Sterimol/B1: 2.4263	Sterimol/B2: 2.86866	Sterimol/B3: 3.14092
Sterimol/B4: 6.44125	Sterimol/L: 12.8012

Surface and Volume Properties
Accessible surface: 381.73	Positive charged surface: 213.847	Negative charged surface: 167.883	Volume: 175.875
Hydrophobic surface: 169.624	Hydrophilic surface: 212.106

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00115328
ASINEX-ZINC00307759