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MMsINC code: MMs03403900

Type: Ionized
Formula: C₇H₇O₇-3

SMILES:

OC(C(CCC(=O)[O-])C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3/t3-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4992 kcal/mol

Physical Properties
Molecular Weight: 203.126 g/mol	logS: 0.00296	SlogP: -5.0066	Reactive groups: 0

Topological Properties
Globularity: 0.193369	Sterimol/B1: 2.95844	Sterimol/B2: 3.70011	Sterimol/B3: 4.13549
Sterimol/B4: 4.94071	Sterimol/L: 10.5771

Surface and Volume Properties
Accessible surface: 356.498	Positive charged surface: 136.842	Negative charged surface: 219.657	Volume: 156.5
Hydrophobic surface: 69.0244	Hydrophilic surface: 287.4736

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

Parent related molecule:

MMs03403899
PUBCHEM-ZINC05828408