MMsINC Database Search


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MMsINC code: MMs02284141

Type: Ionized
Formula: C₁₅H₁₃O₅-

SMILES:

Oc1ccc(cc1C(=O)[O-])CCc1cc(O)c(O)cc1

InChI:

InChI=1/C15H14O5/c16-12-5-3-9(7-11(12)15(19)20)1-2-10-4-6-13(17)14(18)8-10/h3-8,16-18H,1-2H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4666 kcal/mol

Physical Properties
Molecular Weight: 273.264 g/mol	logS: -3.02018	SlogP: 0.95204	Reactive groups: 0

Topological Properties
Globularity: 0.0190808	Sterimol/B1: 2.53913	Sterimol/B2: 2.58273	Sterimol/B3: 3.05909
Sterimol/B4: 6.46645	Sterimol/L: 15.7681

Surface and Volume Properties
Accessible surface: 487.594	Positive charged surface: 252.724	Negative charged surface: 234.87	Volume: 246.75
Hydrophobic surface: 286.729	Hydrophilic surface: 200.865

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02284140
NCID-ZINC01642264