MMsINC Database Search


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MMsINC code: MMs02329167

Type: Neutral
Formula: C₈H₈O₅

SMILES:

Oc1c(C=O)c(cc(O)c1O)CO

InChI:

InChI=1/C8H8O5/c9-2-4-1-6(11)8(13)7(12)5(4)3-10/h1,3,9,11-13H,2H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.551 kcal/mol

Physical Properties
Molecular Weight: 184.147 g/mol	logS: -0.07616	SlogP: 0.3746	Reactive groups: 1

Topological Properties
Globularity: 0.0355178	Sterimol/B1: 2.336	Sterimol/B2: 2.40806	Sterimol/B3: 2.99504
Sterimol/B4: 6.45117	Sterimol/L: 10.1872

Surface and Volume Properties
Accessible surface: 348.163	Positive charged surface: 234.635	Negative charged surface: 113.528	Volume: 154.75
Hydrophobic surface: 106.454	Hydrophilic surface: 241.709

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: no related molecules available.