MMsINC Database Search


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

MMsINC code: MMs02368200

Type: Neutral
Formula: C₉H₈O₅

SMILES:

O(C)c1cccc(C(O)=O)c1C(O)=O

InChI:

InChI=1/C9H8O5/c1-14-6-4-2-3-5(8(10)11)7(6)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6676 kcal/mol

Physical Properties
Molecular Weight: 196.158 g/mol	logS: -1.37406	SlogP: 1.0916	Reactive groups: 0

Topological Properties
Globularity: 0.0388529	Sterimol/B1: 2.75334	Sterimol/B2: 2.98087	Sterimol/B3: 4.53722
Sterimol/B4: 5.15902	Sterimol/L: 11.5529

Surface and Volume Properties
Accessible surface: 372.628	Positive charged surface: 233.456	Negative charged surface: 139.172	Volume: 166.625
Hydrophobic surface: 199.159	Hydrophilic surface: 173.469

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02368201
NCID-ZINC01762829