MMsINC Database Search


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MMsINC code: MMs02559670

Type: Neutral
Formula: C₁₁H₈O₆

SMILES:

O1c2c(ccc(O)c2O)C(=CC1=O)CC(O)=O

InChI:

InChI=1/C11H8O6/c12-7-2-1-6-5(3-8(13)14)4-9(15)17-11(6)10(7)16/h1-2,4,12,16H,3H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5496 kcal/mol

Physical Properties
Molecular Weight: 236.179 g/mol	logS: -1.93445	SlogP: 0.8749	Reactive groups: 0

Topological Properties
Globularity: 0.0818649	Sterimol/B1: 2.31938	Sterimol/B2: 3.04216	Sterimol/B3: 3.92462
Sterimol/B4: 7.02428	Sterimol/L: 11.4609

Surface and Volume Properties
Accessible surface: 405.224	Positive charged surface: 232.166	Negative charged surface: 173.058	Volume: 192
Hydrophobic surface: 156.172	Hydrophilic surface: 249.052

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02559671
OTAVA-ZINC01237931