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MMsINC code: MMs02254042

Type: Neutral
Formula: C₈H₈O₅

SMILES:

Oc1c(C(O)=O)c(O)cc(O)c1C

InChI:

InChI=1/C8H8O5/c1-3-4(9)2-5(10)6(7(3)11)8(12)13/h2,9-11H,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0695 kcal/mol

Physical Properties
Molecular Weight: 184.147 g/mol	logS: -0.4289	SlogP: 0.81002	Reactive groups: 0

Topological Properties
Globularity: 0.0598877	Sterimol/B1: 2.658	Sterimol/B2: 2.78021	Sterimol/B3: 3.05314
Sterimol/B4: 5.65164	Sterimol/L: 10.1627

Surface and Volume Properties
Accessible surface: 355.479	Positive charged surface: 212.82	Negative charged surface: 142.659	Volume: 153.25
Hydrophobic surface: 139.036	Hydrophilic surface: 216.443

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02254043
NCID-ZINC01600955