MMsINC Database Search


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MMsINC code: MMs02845524

Type: Neutral
Formula: C₁₆H₁₅FO₂

SMILES:

Fc1ccccc1-c1ccc(cc1)CC(C(O)=O)C

InChI:

InChI=1/C16H15FO2/c1-11(16(18)19)10-12-6-8-13(9-7-12)14-4-2-3-5-15(14)17/h2-9,11H,10H2,1H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1326 kcal/mol

Physical Properties
Molecular Weight: 258.292 g/mol	logS: -4.2208	SlogP: 3.75587	Reactive groups: 0

Topological Properties
Globularity: 0.0461783	Sterimol/B1: 2.3518	Sterimol/B2: 2.73705	Sterimol/B3: 3.45721
Sterimol/B4: 5.25782	Sterimol/L: 16.2714

Surface and Volume Properties
Accessible surface: 486.215	Positive charged surface: 269.726	Negative charged surface: 211.25	Volume: 250.375
Hydrophobic surface: 376.998	Hydrophilic surface: 109.217

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

MMs02845525
PUBCHEM-ZINC02004960