MMsINC Database Search


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MMsINC code: MMs00716898

Type: Neutral
Formula: C₁₈H₁₈F₃N₂O₃P

SMILES:

P(OC)(OC)(=O)C(Nc1cc(ccc1)C(F)(F)F)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H18F3N2O3P/c1-25-27(24,26-2)17(15-11-22-16-9-4-3-8-14(15)16)23-13-7-5-6-12(10-13)18(19,20)21/h3-11,17,22-23H,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.045 kcal/mol

Physical Properties
Molecular Weight: 398.321 g/mol	logS: -4.19726	SlogP: 5.1201	Reactive groups: 0

Topological Properties
Globularity: 0.180554	Sterimol/B1: 2.05788	Sterimol/B2: 3.90844	Sterimol/B3: 4.95681
Sterimol/B4: 8.46962	Sterimol/L: 15.711

Surface and Volume Properties
Accessible surface: 620.337	Positive charged surface: 341.492	Negative charged surface: 275.611	Volume: 336.5
Hydrophobic surface: 443.522	Hydrophilic surface: 176.815

Pharmacophoric Properties
Hydrogen bond donors: 2	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.