MMsINC Database Search


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MMsINC code: MMs00035042

Type: Neutral
Formula: C₁₆H₁₉FN₂O₅

SMILES:

Fc1cc(ccc1)C(=O)N1CC(N(CC1)C(=O)COC)C(OC)=O

InChI:

InChI=1/C16H19FN2O5/c1-23-10-14(20)19-7-6-18(9-13(19)16(22)24-2)15(21)11-4-3-5-12(17)8-11/h3-5,8,13H,6-7,9-10H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.306 kcal/mol

Physical Properties
Molecular Weight: 338.335 g/mol	logS: -2.48623	SlogP: 0.2981	Reactive groups: 0

Topological Properties
Globularity: 0.06637	Sterimol/B1: 3.18922	Sterimol/B2: 3.40663	Sterimol/B3: 4.39617
Sterimol/B4: 7.04831	Sterimol/L: 16.4674

Surface and Volume Properties
Accessible surface: 571.954	Positive charged surface: 405.586	Negative charged surface: 166.368	Volume: 299.5
Hydrophobic surface: 482.177	Hydrophilic surface: 89.777

Pharmacophoric Properties
Hydrogen bond donors: 0	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.