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MMsINC code: MMs02859153

Type: Neutral
Formula: C₉H₈O₆

SMILES:

O(C)c1cc(C(O)=O)c(cc1O)C(O)=O

InChI:

InChI=1/C9H8O6/c1-15-7-3-5(9(13)14)4(8(11)12)2-6(7)10/h2-3,10H,1H3,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7877 kcal/mol

Physical Properties
Molecular Weight: 212.157 g/mol	logS: -1.01211	SlogP: 0.7972	Reactive groups: 0

Topological Properties
Globularity: 0.0338132	Sterimol/B1: 2.42301	Sterimol/B2: 2.91748	Sterimol/B3: 4.78251
Sterimol/B4: 5.29955	Sterimol/L: 11.906

Surface and Volume Properties
Accessible surface: 383.356	Positive charged surface: 251.042	Negative charged surface: 132.314	Volume: 172.25
Hydrophobic surface: 156.718	Hydrophilic surface: 226.638

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs02859154
PUBCHEM-ZINC02032101