MMsINC Database Search


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MMsINC code: MMs00115328

Type: Ionized
Formula: C₁₀H₇O₅-

SMILES:

O1C(c2c(cc(O)cc2)C1=O)CC(=O)[O-]

InChI:

InChI=1/C10H8O5/c11-5-1-2-6-7(3-5)10(14)15-8(6)4-9(12)13/h1-3,8,11H,4H2,(H,12,13)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6454 kcal/mol

Physical Properties
Molecular Weight: 207.161 g/mol	logS: -1.66527	SlogP: -0.1608	Reactive groups: 0

Topological Properties
Globularity: 0.0597626	Sterimol/B1: 2.43426	Sterimol/B2: 2.91982	Sterimol/B3: 3.05983
Sterimol/B4: 6.42975	Sterimol/L: 12.3028

Surface and Volume Properties
Accessible surface: 374.406	Positive charged surface: 177.139	Negative charged surface: 197.268	Volume: 172.25
Hydrophobic surface: 162.055	Hydrophilic surface: 212.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00115327
ASINEX-ZINC00307759