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MMsINC code: MMs02813104

Type: Ionized
Formula: C₇H₅O₈-3

SMILES:

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

InChI:

InChI=1/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/p-3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6323 kcal/mol

Physical Properties
Molecular Weight: 217.109 g/mol	logS: -0.25206	SlogP: -5.6835	Reactive groups: 0

Topological Properties
Globularity: 0.149973	Sterimol/B1: 2.87133	Sterimol/B2: 3.28671	Sterimol/B3: 3.86819
Sterimol/B4: 4.7211	Sterimol/L: 12.1102

Surface and Volume Properties
Accessible surface: 354.956	Positive charged surface: 117.911	Negative charged surface: 237.045	Volume: 158.875
Hydrophobic surface: 53.5479	Hydrophilic surface: 301.4081

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 6	Basic groups: 0
Chiral centers: 1

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:

MMs02813103
PUBCHEM-ZINC01529859