MMsINC Database Search


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MMsINC code: MMs00002926

Type: Ionized
Formula: C₁₀H₇O₃-

SMILES:

O=C(\C=C\C(=O)[O-])c1ccccc1

InChI:

InChI=1/C10H8O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-7H,(H,12,13)/p-1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0467 kcal/mol

Physical Properties
Molecular Weight: 175.163 g/mol	logS: -2.4519	SlogP: 0.1754	Reactive groups: 1

Topological Properties
Globularity: 0.017337	Sterimol/B1: 2.48402	Sterimol/B2: 2.49936	Sterimol/B3: 3.43149
Sterimol/B4: 4.3688	Sterimol/L: 13.0357

Surface and Volume Properties
Accessible surface: 366.546	Positive charged surface: 159.166	Negative charged surface: 207.379	Volume: 165.125
Hydrophobic surface: 218.241	Hydrophilic surface: 148.305

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00002925
ACROSORGANICS-ZINC00039041