MMsINC Database Search


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MMsINC code: MMs01739367

Type: Neutral
Formula: C₁₇H₁₇FO₃

SMILES:

Fc1ccc(cc1)CC(=O)c1cc(CCC)c(O)cc1O

InChI:

InChI=1/C17H17FO3/c1-2-3-12-9-14(17(21)10-15(12)19)16(20)8-11-4-6-13(18)7-5-11/h4-7,9-10,19,21H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0016 kcal/mol

Physical Properties
Molecular Weight: 288.318 g/mol	logS: -4.28115	SlogP: 3.61474	Reactive groups: 0

Topological Properties
Globularity: 0.0625156	Sterimol/B1: 2.28919	Sterimol/B2: 3.56549	Sterimol/B3: 3.74314
Sterimol/B4: 7.50833	Sterimol/L: 16.1554

Surface and Volume Properties
Accessible surface: 532.436	Positive charged surface: 323.601	Negative charged surface: 208.834	Volume: 274
Hydrophobic surface: 408.591	Hydrophilic surface: 123.845

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.