MMsINC Database Search


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MMsINC code: MMs00025156

Type: Ionized
Formula: C₁₀H₇O₄-

SMILES:

Oc1ccc(cc1)C(=O)\C=C\C(=O)[O-]

InChI:

InChI=1/C10H8O4/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6,11H,(H,13,14)/p-1/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9009 kcal/mol

Physical Properties
Molecular Weight: 191.162 g/mol	logS: -2.08995	SlogP: -0.119	Reactive groups: 1

Topological Properties
Globularity: 0.0161991	Sterimol/B1: 2.4251	Sterimol/B2: 2.52853	Sterimol/B3: 2.59295
Sterimol/B4: 5.19622	Sterimol/L: 13.6085

Surface and Volume Properties
Accessible surface: 376.914	Positive charged surface: 168.112	Negative charged surface: 208.802	Volume: 170.875
Hydrophobic surface: 180.289	Hydrophilic surface: 196.625

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

MMs00025155
ALFAAESAR-ZINC04863228