MMsINC Database Search


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MMsINC code: MMs02550438

Type: Neutral
Formula: C₁₄H₁₃FO

SMILES:

Fc1cc(ccc1)C(O)c1cc(ccc1)C

InChI:

InChI=1/C14H13FO/c1-10-4-2-5-11(8-10)14(16)12-6-3-7-13(15)9-12/h2-9,14,16H,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6341 kcal/mol

Physical Properties
Molecular Weight: 216.255 g/mol	logS: -3.6927	SlogP: 3.31132	Reactive groups: 0

Topological Properties
Globularity: 0.152124	Sterimol/B1: 2.71318	Sterimol/B2: 2.82261	Sterimol/B3: 4.35009
Sterimol/B4: 5.84396	Sterimol/L: 12.0344

Surface and Volume Properties
Accessible surface: 427.983	Positive charged surface: 218.935	Negative charged surface: 209.048	Volume: 216.625
Hydrophobic surface: 389.506	Hydrophilic surface: 38.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.