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MMsINC code: MMs02825508

Type: Ionized
Formula: C₇H₇O₇-3

SMILES:

OC(CC(=O)[O-])(CC(=O)[O-])CC(=O)[O-]

InChI:

InChI=1/C7H10O7/c8-4(9)1-7(14,2-5(10)11)3-6(12)13/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9421 kcal/mol

Physical Properties
Molecular Weight: 203.126 g/mol	logS: 0.19737	SlogP: -4.8625	Reactive groups: 0

Topological Properties
Globularity: 0.325904	Sterimol/B1: 2.71838	Sterimol/B2: 2.89071	Sterimol/B3: 3.94275
Sterimol/B4: 5.98044	Sterimol/L: 10.767

Surface and Volume Properties
Accessible surface: 345.633	Positive charged surface: 132.503	Negative charged surface: 213.131	Volume: 156.375
Hydrophobic surface: 68.7081	Hydrophilic surface: 276.9249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 6	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:

Parent related molecule:

MMs02825507
PUBCHEM-ZINC01850353