MMsINC Database Search


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MMsINC code: MMs03475593

Type: Ionized
Formula: C₁₈H₁₆FO₄-

SMILES:

Fc1ccc(cc1)COc1ccc(cc1OCC)\C=C\C(=O)[O-]

InChI:

InChI=1/C18H17FO4/c1-2-22-17-11-13(6-10-18(20)21)5-9-16(17)23-12-14-3-7-15(19)8-4-14/h3-11H,2,12H2,1H3,(H,20,21)/p-1/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5742 kcal/mol

Physical Properties
Molecular Weight: 315.32 g/mol	logS: -4.6114	SlogP: 2.8329	Reactive groups: 0

Topological Properties
Globularity: 0.0531183	Sterimol/B1: 2.46994	Sterimol/B2: 3.59236	Sterimol/B3: 3.77126
Sterimol/B4: 8.35662	Sterimol/L: 18.1383

Surface and Volume Properties
Accessible surface: 599.558	Positive charged surface: 328.603	Negative charged surface: 270.955	Volume: 298.5
Hydrophobic surface: 457.602	Hydrophilic surface: 141.956

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03475592
PUBCHEM-ZINC05980270