MMsINC Database Search


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MMsINC code: MMs02216204

Type: Neutral
Formula: C₈H₈O₅

SMILES:

o1c(ccc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C8H8O5/c1-11-7(9)5-3-4-6(13-5)8(10)12-2/h3-4H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4631 kcal/mol

Physical Properties
Molecular Weight: 184.147 g/mol	logS: -2.05283	SlogP: 0.8528	Reactive groups: 0

Topological Properties
Globularity: 0.0148312	Sterimol/B1: 2.37521	Sterimol/B2: 2.37536	Sterimol/B3: 2.57306
Sterimol/B4: 5.85637	Sterimol/L: 12.2451

Surface and Volume Properties
Accessible surface: 388.659	Positive charged surface: 271.8	Negative charged surface: 116.859	Volume: 162.125
Hydrophobic surface: 282.233	Hydrophilic surface: 106.426

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.