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MMsINC code: MMs03854164

Type: Ionized
Formula: C₁₁H₁₀O₆-2

SMILES:

OC1C=CC=C(C(=O)CCC(=O)[O-])C1C(=O)[O-]

InChI:

InChI=1/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2963 kcal/mol

Physical Properties
Molecular Weight: 238.195 g/mol	logS: -0.92232	SlogP: -2.6912	Reactive groups: 1

Topological Properties
Globularity: 0.183839	Sterimol/B1: 2.44986	Sterimol/B2: 3.78632	Sterimol/B3: 4.13061
Sterimol/B4: 5.55999	Sterimol/L: 12.7821

Surface and Volume Properties
Accessible surface: 421.756	Positive charged surface: 204.185	Negative charged surface: 217.571	Volume: 202.625
Hydrophobic surface: 167.661	Hydrophilic surface: 254.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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

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Parent related molecule:

MMs03854163
PUBCHEM-ZINC06760899