MMsINC Database Search


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MMsINC code: MMs00625659

Type: Neutral
Formula: C₁₆H₁₉F₄NO₃

SMILES:

FC(F)(COCc1ccc(cc1)C(=O)NCC1OCCC1)C(F)F

InChI:

InChI=1/C16H19F4NO3/c17-15(18)16(19,20)10-23-9-11-3-5-12(6-4-11)14(22)21-8-13-2-1-7-24-13/h3-6,13,15H,1-2,7-10H2,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4917 kcal/mol

Physical Properties
Molecular Weight: 349.324 g/mol	logS: -3.57368	SlogP: 4.1186	Reactive groups: 0

Topological Properties
Globularity: 0.0374654	Sterimol/B1: 2.44813	Sterimol/B2: 3.20659	Sterimol/B3: 3.74062
Sterimol/B4: 6.94624	Sterimol/L: 18.4729

Surface and Volume Properties
Accessible surface: 599.035	Positive charged surface: 357.504	Negative charged surface: 241.531	Volume: 299.375
Hydrophobic surface: 407.607	Hydrophilic surface: 191.428

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.