MMsINC Database Search


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MMsINC code: MMs01438446

Type: Neutral
Formula: C₂₂H₂₄FNO₄

SMILES:

Fc1cc(ccc1)C1(CCCC1)C(OCC(=O)c1[nH]c(C)c(C(=O)C)c1C)=O

InChI:

InChI=1/C22H24FNO4/c1-13-19(15(3)25)14(2)24-20(13)18(26)12-28-21(27)22(9-4-5-10-22)16-7-6-8-17(23)11-16/h6-8,11,24H,4-5,9-10,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.943 kcal/mol

Physical Properties
Molecular Weight: 385.435 g/mol	logS: -4.93652	SlogP: 4.21114	Reactive groups: 0

Topological Properties
Globularity: 0.080818	Sterimol/B1: 2.50155	Sterimol/B2: 4.03735	Sterimol/B3: 5.62935
Sterimol/B4: 6.83775	Sterimol/L: 17.5199

Surface and Volume Properties
Accessible surface: 658.407	Positive charged surface: 378.464	Negative charged surface: 279.943	Volume: 366.875
Hydrophobic surface: 550.452	Hydrophilic surface: 107.955

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.