MMsINC Database Search


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MMsINC code: MMs02250340

Type: Neutral
Formula: C₁₁H₁₀O₆

SMILES:

OC(=O)c1ccccc1CC(C(O)=O)C(O)=O

InChI:

InChI=1/C11H10O6/c12-9(13)7-4-2-1-3-6(7)5-8(10(14)15)11(16)17/h1-4,8H,5H2,(H,12,13)(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.753 kcal/mol

Physical Properties
Molecular Weight: 238.195 g/mol	logS: -1.13747	SlogP: 0.71267	Reactive groups: 0

Topological Properties
Globularity: 0.1632	Sterimol/B1: 2.47124	Sterimol/B2: 2.95193	Sterimol/B3: 4.12518
Sterimol/B4: 7.07037	Sterimol/L: 12.0094

Surface and Volume Properties
Accessible surface: 411.788	Positive charged surface: 225.8	Negative charged surface: 185.988	Volume: 202.5
Hydrophobic surface: 173.815	Hydrophilic surface: 237.973

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs02250341
NCID-ZINC01596266