MMsINC Database Search


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MMsINC code: MMs00652512

Type: Neutral
Formula: C₁₈H₁₅F₆NO₃

SMILES:

FC(F)(F)C(OCc1ccccc1)(NC(OCc1ccccc1)=O)C(F)(F)F

InChI:

InChI=1/C18H15F6NO3/c19-17(20,21)16(18(22,23)24,28-12-14-9-5-2-6-10-14)25-15(26)27-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.414 kcal/mol

Physical Properties
Molecular Weight: 407.31 g/mol	logS: -5.74031	SlogP: 6.3231	Reactive groups: 0

Topological Properties
Globularity: 0.0787268	Sterimol/B1: 3.1804	Sterimol/B2: 4.37796	Sterimol/B3: 4.83151
Sterimol/B4: 6.73152	Sterimol/L: 16.6281

Surface and Volume Properties
Accessible surface: 602.105	Positive charged surface: 255.233	Negative charged surface: 346.871	Volume: 324.125
Hydrophobic surface: 399.005	Hydrophilic surface: 203.1

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.