MMsINC Database Search


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MMsINC code: MMs00019176

Type: Neutral
Formula: C₁₅H₁₃FO₂

SMILES:

Fc1cc(ccc1-c1ccccc1)C(C(O)=O)C

InChI:

InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6784 kcal/mol

Physical Properties
Molecular Weight: 244.265 g/mol	logS: -4.33888	SlogP: 3.6808	Reactive groups: 0

Topological Properties
Globularity: 0.0745317	Sterimol/B1: 2.47819	Sterimol/B2: 2.66522	Sterimol/B3: 4.59458
Sterimol/B4: 4.65684	Sterimol/L: 14.7536

Surface and Volume Properties
Accessible surface: 462.422	Positive charged surface: 253.029	Negative charged surface: 204.579	Volume: 233.75
Hydrophobic surface: 356.124	Hydrophilic surface: 106.298

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

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Ions/Tautomers related molecules

MMs00019177
ALFAAESAR-ZINC00000323