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MMsINC code: MMs03090164

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0965 kcal/mol

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

Topological Properties
Globularity: 0.178672	Sterimol/B1: 2.44753	Sterimol/B2: 3.74146	Sterimol/B3: 3.94141
Sterimol/B4: 5.85453	Sterimol/L: 12.8372

Surface and Volume Properties
Accessible surface: 417.112	Positive charged surface: 196.037	Negative charged surface: 221.075	Volume: 202.25
Hydrophobic surface: 165.263	Hydrophilic surface: 251.849

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:

MMs03090163
PUBCHEM-ZINC04096915