MMsINC Database Search


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MMsINC code: MMs00285685

Type: Neutral
Formula: C₁₆H₁₇F₃NO₃P

SMILES:

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

InChI:

InChI=1/C16H17F3NO3P/c1-22-24(21,23-2)15(12-6-4-3-5-7-12)20-14-10-8-13(9-11-14)16(17,18)19/h3-11,15,20H,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.36 kcal/mol

Physical Properties
Molecular Weight: 359.284 g/mol	logS: -3.90736	SlogP: 4.6388	Reactive groups: 0

Topological Properties
Globularity: 0.154657	Sterimol/B1: 2.02295	Sterimol/B2: 2.95636	Sterimol/B3: 4.58984
Sterimol/B4: 8.99513	Sterimol/L: 14.2565

Surface and Volume Properties
Accessible surface: 579.323	Positive charged surface: 317.564	Negative charged surface: 261.759	Volume: 305.25
Hydrophobic surface: 447.169	Hydrophilic surface: 132.154

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.