MMsINC Database Search


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MMsINC code: MMs00619671

Type: Neutral
Formula: C₁₉H₁₉FO₃

SMILES:

Fc1ccc(cc1)COc1c(cc(cc1OCC)C=O)CC=C

InChI:

InChI=1/C19H19FO3/c1-3-5-16-10-15(12-21)11-18(22-4-2)19(16)23-13-14-6-8-17(20)9-7-14/h3,6-12H,1,4-5,13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3417 kcal/mol

Physical Properties
Molecular Weight: 314.356 g/mol	logS: -5.04	SlogP: 4.61077	Reactive groups: 1

Topological Properties
Globularity: 0.0758614	Sterimol/B1: 2.28265	Sterimol/B2: 3.29872	Sterimol/B3: 3.85081
Sterimol/B4: 11.06	Sterimol/L: 15.6974

Surface and Volume Properties
Accessible surface: 572.757	Positive charged surface: 347.662	Negative charged surface: 225.095	Volume: 311
Hydrophobic surface: 436.2	Hydrophilic surface: 136.557

Pharmacophoric Properties
Hydrogen bond donors: 0	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.