MMsINC Database Search


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MMsINC code: MMs01846813

Type: Neutral
Formula: C₁₈H₂₁F₃NO₃P

SMILES:

P(OCC)(OCC)(=O)C(Nc1ccccc1)c1ccccc1C(F)(F)F

InChI:

InChI=1/C18H21F3NO3P/c1-3-24-26(23,25-4-2)17(22-14-10-6-5-7-11-14)15-12-8-9-13-16(15)18(19,20)21/h5-13,17,22H,3-4H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.369 kcal/mol

Physical Properties
Molecular Weight: 387.338 g/mol	logS: -4.56178	SlogP: 5.419	Reactive groups: 0

Topological Properties
Globularity: 0.415361	Sterimol/B1: 2.22471	Sterimol/B2: 5.73292	Sterimol/B3: 5.95049
Sterimol/B4: 8.03056	Sterimol/L: 14.0706

Surface and Volume Properties
Accessible surface: 601.491	Positive charged surface: 339.609	Negative charged surface: 261.882	Volume: 342.75
Hydrophobic surface: 471.091	Hydrophilic surface: 130.4

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

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Ions/Tautomers related molecules: no related molecules available.