MMsINC Database Search


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MMsINC code: MMs00526172

Type: Neutral
Formula: C₂₀H₁₈F₃NO₃

SMILES:

FC(F)(F)c1cc(ccc1)-c1cc2n(C)c(C)c(c2cc1O)C(OCC)=O

InChI:

InChI=1/C20H18F3NO3/c1-4-27-19(26)18-11(2)24(3)16-9-14(17(25)10-15(16)18)12-6-5-7-13(8-12)20(21,22)23/h5-10,25H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0386 kcal/mol

Physical Properties
Molecular Weight: 377.362 g/mol	logS: -5.7121	SlogP: 5.72552	Reactive groups: 0

Topological Properties
Globularity: 0.0538189	Sterimol/B1: 2.11852	Sterimol/B2: 3.08779	Sterimol/B3: 4.56739
Sterimol/B4: 8.59861	Sterimol/L: 16.9471

Surface and Volume Properties
Accessible surface: 622.641	Positive charged surface: 332.781	Negative charged surface: 280.429	Volume: 335.625
Hydrophobic surface: 420.649	Hydrophilic surface: 201.992

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.