MMsINC Database Search


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MMsINC code: MMs01646767

Type: Neutral
Formula: C₁₇H₁₆F₃NO₃

SMILES:

Fc1ccc(cc1)C(NC(=O)c1cc(OC)c(OC(F)F)cc1)C

InChI:

InChI=1/C17H16F3NO3/c1-10(11-3-6-13(18)7-4-11)21-16(22)12-5-8-14(24-17(19)20)15(9-12)23-2/h3-10,17H,1-2H3,(H,21,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0956 kcal/mol

Physical Properties
Molecular Weight: 339.313 g/mol	logS: -4.10573	SlogP: 4.4421	Reactive groups: 0

Topological Properties
Globularity: 0.0557332	Sterimol/B1: 2.18515	Sterimol/B2: 2.87693	Sterimol/B3: 5.06118
Sterimol/B4: 6.72945	Sterimol/L: 15.4251

Surface and Volume Properties
Accessible surface: 566.102	Positive charged surface: 313.399	Negative charged surface: 252.703	Volume: 294.125
Hydrophobic surface: 418.068	Hydrophilic surface: 148.034

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.