MMsINC Database Search


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MMsINC code: MMs02550756

Type: Ionized
Formula: C₁₄H₁₁O₄-

SMILES:

O(c1cc(ccc1)C(O)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H12O4/c15-13(14(16)17)10-5-4-8-12(9-10)18-11-6-2-1-3-7-11/h1-9,13,15H,(H,16,17)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5908 kcal/mol

Physical Properties
Molecular Weight: 243.238 g/mol	logS: -3.1949	SlogP: 1.3577	Reactive groups: 0

Topological Properties
Globularity: 0.131362	Sterimol/B1: 2.76072	Sterimol/B2: 3.40277	Sterimol/B3: 4.56309
Sterimol/B4: 5.8143	Sterimol/L: 13.3253

Surface and Volume Properties
Accessible surface: 456.901	Positive charged surface: 229.044	Negative charged surface: 227.857	Volume: 225.5
Hydrophobic surface: 337.693	Hydrophilic surface: 119.208

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

MMs02550755
OAKWOOD-ZINC04269713