MMsINC Database Search


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MMsINC code: MMs03419559

Type: Neutral
Formula: C₁₇H₂₀FN₃O₅

SMILES:

Fc1cc(N2CC(OC2=O)CNC(=O)C)ccc1C(=O)N1CCOCC1

InChI:

InChI=1/C17H20FN3O5/c1-11(22)19-9-13-10-21(17(24)26-13)12-2-3-14(15(18)8-12)16(23)20-4-6-25-7-5-20/h2-3,8,13H,4-7,9-10H2,1H3,(H,19,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2667 kcal/mol

Physical Properties
Molecular Weight: 365.361 g/mol	logS: -2.51317	SlogP: 0.7594	Reactive groups: 0

Topological Properties
Globularity: 0.0388774	Sterimol/B1: 3.50479	Sterimol/B2: 3.57867	Sterimol/B3: 3.95072
Sterimol/B4: 4.17389	Sterimol/L: 20.3338

Surface and Volume Properties
Accessible surface: 605.473	Positive charged surface: 413.4	Negative charged surface: 192.073	Volume: 321.875
Hydrophobic surface: 450.276	Hydrophilic surface: 155.197

Pharmacophoric Properties
Hydrogen bond donors: 1	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.