MMsINC Database Search


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MMsINC code: MMs03804566

Type: Ionized
Formula: C₁₅H₁₁O₅-

SMILES:

O(CC(=O)[O-])c1cc(O)c(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C15H12O5/c16-13-8-11(20-9-14(17)18)6-7-12(13)15(19)10-4-2-1-3-5-10/h1-8,16H,9H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1353 kcal/mol

Physical Properties
Molecular Weight: 271.248 g/mol	logS: -3.40241	SlogP: 0.7519	Reactive groups: 0

Topological Properties
Globularity: 0.0463275	Sterimol/B1: 2.53831	Sterimol/B2: 2.93427	Sterimol/B3: 2.99387
Sterimol/B4: 6.52758	Sterimol/L: 15.6931

Surface and Volume Properties
Accessible surface: 485.917	Positive charged surface: 239.149	Negative charged surface: 246.767	Volume: 245.625
Hydrophobic surface: 319.879	Hydrophilic surface: 166.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03804565
PUBCHEM-ZINC06574832