MMsINC Database Search


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MMsINC code: MMs00538228

Type: Neutral
Formula: C₁₇H₂₃F₃NO₅P

SMILES:

P(OCC)(OCC)(=O)NC(CC(=C)c1ccccc1)(C(OC)=O)C(F)(F)F

InChI:

InChI=1/C17H23F3NO5P/c1-5-25-27(23,26-6-2)21-16(15(22)24-4,17(18,19)20)12-13(3)14-10-8-7-9-11-14/h7-11H,3,5-6,12H2,1-2,4H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1108 kcal/mol

Physical Properties
Molecular Weight: 409.341 g/mol	logS: -3.92334	SlogP: 3.6844	Reactive groups: 1

Topological Properties
Globularity: 0.267707	Sterimol/B1: 2.38216	Sterimol/B2: 3.1738	Sterimol/B3: 6.3239
Sterimol/B4: 8.22304	Sterimol/L: 14.9368

Surface and Volume Properties
Accessible surface: 575.492	Positive charged surface: 361.617	Negative charged surface: 213.875	Volume: 350.125
Hydrophobic surface: 398.644	Hydrophilic surface: 176.848

Pharmacophoric Properties
Hydrogen bond donors: 1	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.