MMsINC Database Search


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MMsINC code: MMs01215251

Type: Neutral
Formula: C₂₀H₂₃F₂NO₄

SMILES:

Fc1cc(F)ccc1OC(C(=O)c1c(C)c(n(CC)c1C)C(OCC)=O)C

InChI:

InChI=1/C20H23F2NO4/c1-6-23-12(4)17(11(3)18(23)20(25)26-7-2)19(24)13(5)27-16-9-8-14(21)10-15(16)22/h8-10,13H,6-7H2,1-5H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2573 kcal/mol

Physical Properties
Molecular Weight: 379.403 g/mol	logS: -4.45184	SlogP: 4.49634	Reactive groups: 0

Topological Properties
Globularity: 0.0675051	Sterimol/B1: 3.02368	Sterimol/B2: 3.37017	Sterimol/B3: 4.4588
Sterimol/B4: 6.58313	Sterimol/L: 18.049

Surface and Volume Properties
Accessible surface: 629.798	Positive charged surface: 361.563	Negative charged surface: 268.235	Volume: 353.875
Hydrophobic surface: 506.684	Hydrophilic surface: 123.114

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.