MMsINC Database Search


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

MMsINC code: MMs02676081

Type: Neutral
Formula: C₉H₁₀O₅

SMILES:

o1ccc(C(OC)=O)c1CC(OC)=O

InChI:

InChI=1/C9H10O5/c1-12-8(10)5-7-6(3-4-14-7)9(11)13-2/h3-4H,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6583 kcal/mol

Physical Properties
Molecular Weight: 198.174 g/mol	logS: -1.96138	SlogP: 0.78167	Reactive groups: 1

Topological Properties
Globularity: 0.100555	Sterimol/B1: 2.23537	Sterimol/B2: 3.29032	Sterimol/B3: 3.87799
Sterimol/B4: 6.65733	Sterimol/L: 12.0007

Surface and Volume Properties
Accessible surface: 403.867	Positive charged surface: 282.848	Negative charged surface: 121.02	Volume: 179.875
Hydrophobic surface: 324.486	Hydrophilic surface: 79.381

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.