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MMsINC code: MMs02136980

Type: Neutral
Formula: C₁₆H₁₉F₂NO₃

SMILES:

Fc1cc(F)ccc1NC(=O)CC1(CCCCC1)CC(O)=O

InChI:

InChI=1/C16H19F2NO3/c17-11-4-5-13(12(18)8-11)19-14(20)9-16(10-15(21)22)6-2-1-3-7-16/h4-5,8H,1-3,6-7,9-10H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1536 kcal/mol

Physical Properties
Molecular Weight: 311.328 g/mol	logS: -4.61244	SlogP: 3.7186	Reactive groups: 0

Topological Properties
Globularity: 0.0875304	Sterimol/B1: 3.14839	Sterimol/B2: 3.77591	Sterimol/B3: 3.79448
Sterimol/B4: 6.56799	Sterimol/L: 14.2152

Surface and Volume Properties
Accessible surface: 511.734	Positive charged surface: 311.202	Negative charged surface: 200.531	Volume: 275.875
Hydrophobic surface: 406.946	Hydrophilic surface: 104.788

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

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

MMs02136981
MAYBRIDGE-ZINC00129720