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MMsINC code: MMs02305748

Type: Ionized
Formula: C₉H₃O₇-3

SMILES:

Oc1cc(C(=O)[O-])c(C(=O)[O-])c(c1)C(=O)[O-]

InChI:

InChI=1/C9H6O7/c10-3-1-4(7(11)12)6(9(15)16)5(2-3)8(13)14/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)/p-3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0859 kcal/mol

Physical Properties
Molecular Weight: 223.116 g/mol	logS: -1.71248	SlogP: -3.5173	Reactive groups: 0

Topological Properties
Globularity: 0.0749504	Sterimol/B1: 2.52807	Sterimol/B2: 2.84669	Sterimol/B3: 2.87961
Sterimol/B4: 6.62631	Sterimol/L: 9.34361

Surface and Volume Properties
Accessible surface: 363.718	Positive charged surface: 97.7087	Negative charged surface: 266.009	Volume: 165.625
Hydrophobic surface: 84.0963	Hydrophilic surface: 279.6217

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:

MMs02305747
NCID-ZINC01669694