MMsINC Database Search


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MMsINC code: MMs00080030

Type: Neutral
Formula: C₁₅H₁₆F₃NO₃

SMILES:

FC(F)(F)c1cc(NC(=O)C2CCCCC2C(O)=O)ccc1

InChI:

InChI=1/C15H16F3NO3/c16-15(17,18)9-4-3-5-10(8-9)19-13(20)11-6-1-2-7-12(11)14(21)22/h3-5,8,11-12H,1-2,6-7H2,(H,19,20)(H,21,22)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.699 kcal/mol

Physical Properties
Molecular Weight: 315.291 g/mol	logS: -3.73514	SlogP: 3.8464	Reactive groups: 0

Topological Properties
Globularity: 0.126357	Sterimol/B1: 2.57111	Sterimol/B2: 2.75382	Sterimol/B3: 5.4337
Sterimol/B4: 6.25648	Sterimol/L: 14.142

Surface and Volume Properties
Accessible surface: 509.507	Positive charged surface: 271.583	Negative charged surface: 237.924	Volume: 266.5
Hydrophobic surface: 306.382	Hydrophilic surface: 203.125

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00080031
ASINEX-ZINC00129781