MMsINC Database Search


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MMsINC code: MMs02548500

Type: Neutral
Formula: C₁₇H₁₉FO

SMILES:

Fc1cc(ccc1)C(O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H19FO/c1-17(2,3)14-9-7-12(8-10-14)16(19)13-5-4-6-15(18)11-13/h4-11,16,19H,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5897 kcal/mol

Physical Properties
Molecular Weight: 258.336 g/mol	logS: -5.23836	SlogP: 4.3004	Reactive groups: 0

Topological Properties
Globularity: 0.147873	Sterimol/B1: 2.24494	Sterimol/B2: 2.92237	Sterimol/B3: 4.57179
Sterimol/B4: 5.95626	Sterimol/L: 13.7846

Surface and Volume Properties
Accessible surface: 491.088	Positive charged surface: 273.139	Negative charged surface: 217.949	Volume: 265.875
Hydrophobic surface: 399.966	Hydrophilic surface: 91.122

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.