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MMsINC code: MMs03322823

Type: Neutral
Formula: C₁₀H₆O₅

SMILES:

Oc1c2c(C(=O)CC(=O)C2=O)c(O)cc1

InChI:

InChI=1/C10H6O5/c11-4-1-2-5(12)9-8(4)6(13)3-7(14)10(9)15/h1-2,11-12H,3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7431 kcal/mol

Physical Properties
Molecular Weight: 206.153 g/mol	logS: -1.63291	SlogP: 0.436	Reactive groups: 0

Topological Properties
Globularity: 0.0449734	Sterimol/B1: 2.47805	Sterimol/B2: 2.89622	Sterimol/B3: 3.70041
Sterimol/B4: 5.40816	Sterimol/L: 9.99509

Surface and Volume Properties
Accessible surface: 357.517	Positive charged surface: 191.389	Negative charged surface: 166.128	Volume: 167.125
Hydrophobic surface: 153.513	Hydrophilic surface: 204.004

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03322824
PUBCHEM-ZINC05605977