MMsINC Database Search


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MMsINC code: MMs01265041

Type: Neutral
Formula: C₂₀H₂₁FO₅

SMILES:

Fc1cc(ccc1)C1(CCCC1)C(OCc1oc(C)c(c1)C(OC)=O)=O

InChI:

InChI=1/C20H21FO5/c1-13-17(18(22)24-2)11-16(26-13)12-25-19(23)20(8-3-4-9-20)14-6-5-7-15(21)10-14/h5-7,10-11H,3-4,8-9,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3826 kcal/mol

Physical Properties
Molecular Weight: 360.381 g/mol	logS: -5.66959	SlogP: 4.33532	Reactive groups: 0

Topological Properties
Globularity: 0.112106	Sterimol/B1: 3.4808	Sterimol/B2: 3.65522	Sterimol/B3: 4.71373
Sterimol/B4: 7.47286	Sterimol/L: 15.672

Surface and Volume Properties
Accessible surface: 627.379	Positive charged surface: 391.495	Negative charged surface: 235.885	Volume: 339.125
Hydrophobic surface: 559.006	Hydrophilic surface: 68.373

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.