MMsINC Database Search


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MMsINC code: MMs01668417

Type: Neutral
Formula: C₂₁H₂₄FNO₅

SMILES:

Fc1cc(ccc1OC)C(OCC(=O)c1cc(n(CC2OCCC2)c1C)C)=O

InChI:

InChI=1/C21H24FNO5/c1-13-9-17(14(2)23(13)11-16-5-4-8-27-16)19(24)12-28-21(25)15-6-7-20(26-3)18(22)10-15/h6-7,9-10,16H,4-5,8,11-12H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7894 kcal/mol

Physical Properties
Molecular Weight: 389.423 g/mol	logS: -3.87025	SlogP: 3.73774	Reactive groups: 0

Topological Properties
Globularity: 0.026064	Sterimol/B1: 2.41427	Sterimol/B2: 3.92216	Sterimol/B3: 3.92366
Sterimol/B4: 7.83865	Sterimol/L: 21.5969

Surface and Volume Properties
Accessible surface: 676.675	Positive charged surface: 459.028	Negative charged surface: 217.647	Volume: 368.375
Hydrophobic surface: 592.398	Hydrophilic surface: 84.277

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.