MMsINC Database Search


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MMsINC code: MMs01557240

Type: Neutral
Formula: C₁₈H₁₇F₂NO₃

SMILES:

Fc1cc(F)ccc1C(NC(=O)COC(=O)c1cc(ccc1)C)C

InChI:

InChI=1/C18H17F2NO3/c1-11-4-3-5-13(8-11)18(23)24-10-17(22)21-12(2)15-7-6-14(19)9-16(15)20/h3-9,12H,10H2,1-2H3,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4095 kcal/mol

Physical Properties
Molecular Weight: 333.334 g/mol	logS: -5.09817	SlogP: 3.40292	Reactive groups: 0

Topological Properties
Globularity: 0.0279528	Sterimol/B1: 3.1785	Sterimol/B2: 3.25063	Sterimol/B3: 3.89834
Sterimol/B4: 5.49069	Sterimol/L: 19.3084

Surface and Volume Properties
Accessible surface: 598.015	Positive charged surface: 319.748	Negative charged surface: 278.267	Volume: 303.875
Hydrophobic surface: 501.898	Hydrophilic surface: 96.117

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.