MMsINC Database Search


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MMsINC code: MMs02181557

Type: Neutral
Formula: C₁₆H₁₅FO₂

SMILES:

Fc1cc(ccc1)CC(=O)CC(O)c1ccccc1

InChI:

InChI=1/C16H15FO2/c17-14-8-4-5-12(9-14)10-15(18)11-16(19)13-6-2-1-3-7-13/h1-9,16,19H,10-11H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1333 kcal/mol

Physical Properties
Molecular Weight: 258.292 g/mol	logS: -3.49352	SlogP: 3.15647	Reactive groups: 1

Topological Properties
Globularity: 0.0439318	Sterimol/B1: 3.13953	Sterimol/B2: 3.5781	Sterimol/B3: 3.58337
Sterimol/B4: 3.88759	Sterimol/L: 16.38

Surface and Volume Properties
Accessible surface: 502.143	Positive charged surface: 274.838	Negative charged surface: 227.304	Volume: 252.125
Hydrophobic surface: 445.056	Hydrophilic surface: 57.087

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