MMsINC Database Search


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MMsINC code: MMs00612244

Type: Neutral
Formula: C₁₆H₁₁FO₄

SMILES:

Fc1ccc(OC2=COc3c(ccc(O)c3C)C2=O)cc1

InChI:

InChI=1/C16H11FO4/c1-9-13(18)7-6-12-15(19)14(8-20-16(9)12)21-11-4-2-10(17)3-5-11/h2-8,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8676 kcal/mol

Physical Properties
Molecular Weight: 286.258 g/mol	logS: -4.39403	SlogP: 3.33522	Reactive groups: 1

Topological Properties
Globularity: 0.0556892	Sterimol/B1: 1.969	Sterimol/B2: 3.20202	Sterimol/B3: 3.71158
Sterimol/B4: 7.20443	Sterimol/L: 14.9384

Surface and Volume Properties
Accessible surface: 489.929	Positive charged surface: 260.507	Negative charged surface: 229.422	Volume: 249.125
Hydrophobic surface: 405.724	Hydrophilic surface: 84.205

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.