MMsINC Database Search


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MMsINC code: MMs00966950

Type: Neutral
Formula: C₂₃H₂₃FO₃

SMILES:

Fc1ccc(cc1)C=1CC(C(C(OCC)=O)C(=O)C=1)c1ccc(cc1)CC

InChI:

InChI=1/C23H23FO3/c1-3-15-5-7-17(8-6-15)20-13-18(16-9-11-19(24)12-10-16)14-21(25)22(20)23(26)27-4-2/h5-12,14,20,22H,3-4,13H2,1-2H3/t20-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3857 kcal/mol

Physical Properties
Molecular Weight: 366.432 g/mol	logS: -6.02932	SlogP: 4.70737	Reactive groups: 1

Topological Properties
Globularity: 0.0928361	Sterimol/B1: 2.09236	Sterimol/B2: 3.43163	Sterimol/B3: 4.04058
Sterimol/B4: 12.1453	Sterimol/L: 15.8777

Surface and Volume Properties
Accessible surface: 649.708	Positive charged surface: 401.55	Negative charged surface: 248.158	Volume: 357.75
Hydrophobic surface: 550.424	Hydrophilic surface: 99.284

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.