MMsINC Database Search


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MMsINC code: MMs02617446

Type: Neutral
Formula: C₁₇H₂₃FN₂O₄

SMILES:

Fc1cc(ccc1)C(N1CCN(CC1)C(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C17H23FN2O4/c1-17(2,3)24-16(23)20-9-7-19(8-10-20)14(15(21)22)12-5-4-6-13(18)11-12/h4-6,11,14H,7-10H2,1-3H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.099 kcal/mol

Physical Properties
Molecular Weight: 338.379 g/mol	logS: -2.82102	SlogP: 2.5996	Reactive groups: 0

Topological Properties
Globularity: 0.0849039	Sterimol/B1: 2.30651	Sterimol/B2: 4.46863	Sterimol/B3: 5.0443
Sterimol/B4: 5.47536	Sterimol/L: 15.1369

Surface and Volume Properties
Accessible surface: 581.391	Positive charged surface: 389.624	Negative charged surface: 191.768	Volume: 316.75
Hydrophobic surface: 432.116	Hydrophilic surface: 149.275

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.