MMsINC Database Search


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

MMsINC code: MMs02188010

Type: Neutral
Formula: C₁₁H₁₂O₇

SMILES:

Oc1ccc(cc1)CC(O)(C(O)C(O)=O)C(O)=O

InChI:

InChI=1/C11H12O7/c12-7-3-1-6(2-4-7)5-11(18,10(16)17)8(13)9(14)15/h1-4,8,12-13,18H,5H2,(H,14,15)(H,16,17)/t8-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6886 kcal/mol

Physical Properties
Molecular Weight: 256.21 g/mol	logS: -0.64456	SlogP: -0.80413	Reactive groups: 0

Topological Properties
Globularity: 0.107156	Sterimol/B1: 2.44897	Sterimol/B2: 3.28905	Sterimol/B3: 3.48482
Sterimol/B4: 5.81891	Sterimol/L: 13.1217

Surface and Volume Properties
Accessible surface: 423.662	Positive charged surface: 241	Negative charged surface: 182.662	Volume: 210.75
Hydrophobic surface: 169.226	Hydrophilic surface: 254.436

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02188011
MICROSOURCE-ZINC03197533