MMsINC Database Search


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MMsINC code: MMs02694669

Type: Neutral
Formula: C₁₉H₁₉FO₂

SMILES:

Fc1ccc(cc1)\C=C\C(Oc1ccccc1C(CC)C)=O

InChI:

InChI=1/C19H19FO2/c1-3-14(2)17-6-4-5-7-18(17)22-19(21)13-10-15-8-11-16(20)12-9-15/h4-14H,3H2,1-2H3/b13-10+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9804 kcal/mol

Physical Properties
Molecular Weight: 298.357 g/mol	logS: -6.00587	SlogP: 4.958	Reactive groups: 0

Topological Properties
Globularity: 0.090212	Sterimol/B1: 2.20585	Sterimol/B2: 3.22456	Sterimol/B3: 4.30784
Sterimol/B4: 8.79238	Sterimol/L: 16.4005

Surface and Volume Properties
Accessible surface: 566.931	Positive charged surface: 307.213	Negative charged surface: 259.717	Volume: 299.25
Hydrophobic surface: 500.042	Hydrophilic surface: 66.889

Pharmacophoric Properties
Hydrogen bond donors: 0	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.