MMsINC Database Search


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MMsINC code: MMs01112367

Type: Ionized
Formula: C₁₆H₁₃O₅-

SMILES:

o1c(ccc1\C=C\C(=O)[O-])-c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C16H14O5/c1-2-20-16(19)12-5-3-11(4-6-12)14-9-7-13(21-14)8-10-15(17)18/h3-10H,2H2,1H3,(H,17,18)/p-1/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9059 kcal/mol

Physical Properties
Molecular Weight: 285.275 g/mol	logS: -4.97624	SlogP: 1.8864	Reactive groups: 0

Topological Properties
Globularity: 0.00448784	Sterimol/B1: 2.37572	Sterimol/B2: 2.38657	Sterimol/B3: 4.2799
Sterimol/B4: 5.36793	Sterimol/L: 18.877

Surface and Volume Properties
Accessible surface: 543.949	Positive charged surface: 286.849	Negative charged surface: 257.101	Volume: 268.75
Hydrophobic surface: 366.279	Hydrophilic surface: 177.67

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:

MMs01112366
CHEMSTAR-ZINC04501706