MMsINC Database Search


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MMsINC code: MMs00459299

Type: Ionized
Formula: C₁₅H₁₃O₅-

SMILES:

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

InChI:

InChI=1/C15H14O5/c1-19-13-8-7-11(9-12(13)14(16)15(17)18)20-10-5-3-2-4-6-10/h2-9,14,16H,1H3,(H,17,18)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8698 kcal/mol

Physical Properties
Molecular Weight: 273.264 g/mol	logS: -3.24528	SlogP: 1.3663	Reactive groups: 0

Topological Properties
Globularity: 0.0886049	Sterimol/B1: 2.47297	Sterimol/B2: 3.88917	Sterimol/B3: 3.94345
Sterimol/B4: 7.03542	Sterimol/L: 14.0289

Surface and Volume Properties
Accessible surface: 487.654	Positive charged surface: 279.567	Negative charged surface: 208.087	Volume: 253.125
Hydrophobic surface: 369.442	Hydrophilic surface: 118.212

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:

MMs00459298
AURORAFEINCHEMIE-ZINC03957999