MMsINC Database Search


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MMsINC code: MMs01261942

Type: Neutral
Formula: C₁₇H₁₆F₃NO₃

SMILES:

FC(F)(F)Oc1ccc(cc1)C(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C17H16F3NO3/c1-23-14-6-2-12(3-7-14)10-11-21-16(22)13-4-8-15(9-5-13)24-17(18,19)20/h2-9H,10-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8293 kcal/mol

Physical Properties
Molecular Weight: 339.313 g/mol	logS: -4.60009	SlogP: 3.98617	Reactive groups: 0

Topological Properties
Globularity: 0.036161	Sterimol/B1: 2.61994	Sterimol/B2: 3.66397	Sterimol/B3: 4.20295
Sterimol/B4: 4.75144	Sterimol/L: 20.6513

Surface and Volume Properties
Accessible surface: 589.503	Positive charged surface: 316.043	Negative charged surface: 273.46	Volume: 296.125
Hydrophobic surface: 416.608	Hydrophilic surface: 172.895

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.