MMsINC Database Search


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MMsINC code: MMs01771639

Type: Neutral
Formula: C₁₇H₂₁FNO₃P

SMILES:

P(OCC)(OCC)(=O)C(Nc1ccc(F)cc1)c1ccccc1

InChI:

InChI=1/C17H21FNO3P/c1-3-21-23(20,22-4-2)17(14-8-6-5-7-9-14)19-16-12-10-15(18)11-13-16/h5-13,17,19H,3-4H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8663 kcal/mol

Physical Properties
Molecular Weight: 337.331 g/mol	logS: -3.80021	SlogP: 4.2278	Reactive groups: 0

Topological Properties
Globularity: 0.193696	Sterimol/B1: 3.04513	Sterimol/B2: 3.57691	Sterimol/B3: 4.83117
Sterimol/B4: 8.69326	Sterimol/L: 13.4367

Surface and Volume Properties
Accessible surface: 592.029	Positive charged surface: 357.567	Negative charged surface: 234.462	Volume: 318.5
Hydrophobic surface: 519.872	Hydrophilic surface: 72.157

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.