MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02321245

Type: Neutral
Formula: C₈H₈O₅

SMILES:

o1c(CC(O)=O)c(cc1C)C(O)=O

InChI:

InChI=1/C8H8O5/c1-4-2-5(8(11)12)6(13-4)3-7(9)10/h2H,3H2,1H3,(H,9,10)(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.3012 kcal/mol

Physical Properties
Molecular Weight: 184.147 g/mol	logS: -1.45011	SlogP: 0.91329	Reactive groups: 0

Topological Properties
Globularity: 0.094946	Sterimol/B1: 2.52369	Sterimol/B2: 3.11395	Sterimol/B3: 3.12573
Sterimol/B4: 6.47321	Sterimol/L: 10.7844

Surface and Volume Properties
Accessible surface: 364.942	Positive charged surface: 209.999	Negative charged surface: 154.943	Volume: 157.125
Hydrophobic surface: 176.326	Hydrophilic surface: 188.616

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02321246
NCID-ZINC01688623