MMsINC Database Search


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MMsINC code: MMs01546657

Type: Neutral
Formula: C₂₂H₁₉FO₄

SMILES:

Fc1cc(ccc1OC)COC(=O)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H19FO4/c1-26-20-13-12-16(14-19(20)23)15-27-21(24)22(25,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,25H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.146 kcal/mol

Physical Properties
Molecular Weight: 366.388 g/mol	logS: -5.44523	SlogP: 4.3915	Reactive groups: 0

Topological Properties
Globularity: 0.0919706	Sterimol/B1: 3.55359	Sterimol/B2: 4.04736	Sterimol/B3: 5.15802
Sterimol/B4: 5.99238	Sterimol/L: 17.8691

Surface and Volume Properties
Accessible surface: 632.504	Positive charged surface: 368.024	Negative charged surface: 264.481	Volume: 344.625
Hydrophobic surface: 572.595	Hydrophilic surface: 59.909

Pharmacophoric Properties
Hydrogen bond donors: 1	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.