MMsINC Database Search


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MMsINC code: MMs01417425

Type: Neutral
Formula: C₁₉H₁₇F₂NO₃

SMILES:

Fc1cccc(F)c1C(OCC(=O)NC1CCCc2c1cccc2)=O

InChI:

InChI=1/C19H17F2NO3/c20-14-8-4-9-15(21)18(14)19(24)25-11-17(23)22-16-10-3-6-12-5-1-2-7-13(12)16/h1-2,4-5,7-9,16H,3,6,10-11H2,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.073 kcal/mol

Physical Properties
Molecular Weight: 345.345 g/mol	logS: -5.1979	SlogP: 3.41087	Reactive groups: 0

Topological Properties
Globularity: 0.0396465	Sterimol/B1: 2.51298	Sterimol/B2: 3.25944	Sterimol/B3: 3.86252
Sterimol/B4: 7.54878	Sterimol/L: 17.1991

Surface and Volume Properties
Accessible surface: 596.811	Positive charged surface: 327.942	Negative charged surface: 268.869	Volume: 310.75
Hydrophobic surface: 523.721	Hydrophilic surface: 73.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.