MMsINC Database Search


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MMsINC code: MMs01753200

Type: Neutral
Formula: C₁₂H₁₄FO₃P

SMILES:

P(OC)(=O)(C(O)(CF)c1ccccc1)C#CC

InChI:

InChI=1/C12H14FO3P/c1-3-9-17(15,16-2)12(14,10-13)11-7-5-4-6-8-11/h4-8,14H,10H2,1-2H3/t12-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8766 kcal/mol

Physical Properties
Molecular Weight: 256.213 g/mol	logS: -2.29339	SlogP: 1.94781	Reactive groups: 1

Topological Properties
Globularity: 0.133001	Sterimol/B1: 3.35849	Sterimol/B2: 3.68203	Sterimol/B3: 4.38171
Sterimol/B4: 4.70318	Sterimol/L: 14.0566

Surface and Volume Properties
Accessible surface: 457.587	Positive charged surface: 268.441	Negative charged surface: 189.146	Volume: 233.125
Hydrophobic surface: 341.376	Hydrophilic surface: 116.211

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.