MMsINC Database Search


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MMsINC code: MMs00454241

Type: Neutral
Formula: C₁₈H₂₀F₃NO₅

SMILES:

FC(F)(F)C1=CC(=O)N(c2c1cc(OC)c(OC)c2)CCCC(OCC)=O

InChI:

InChI=1/C18H20F3NO5/c1-4-27-17(24)6-5-7-22-13-10-15(26-3)14(25-2)8-11(13)12(9-16(22)23)18(19,20)21/h8-10H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.212 kcal/mol

Physical Properties
Molecular Weight: 387.354 g/mol	logS: -4.12161	SlogP: 3.7593	Reactive groups: 1

Topological Properties
Globularity: 0.0660805	Sterimol/B1: 2.72426	Sterimol/B2: 4.32014	Sterimol/B3: 5.66519
Sterimol/B4: 6.04206	Sterimol/L: 17.3364

Surface and Volume Properties
Accessible surface: 618.256	Positive charged surface: 400.2	Negative charged surface: 218.057	Volume: 333.625
Hydrophobic surface: 411.958	Hydrophilic surface: 206.298

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.