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MMsINC code: MMs00027119

Type: Neutral
Formula: C₁₆H₁₇ClFN₃O₄

SMILES:

Clc1cc(N2C(=O)C3N(CCC(NC(=O)COC)C3)C2=O)ccc1F

InChI:

InChI=1/C16H17ClFN3O4/c1-25-8-14(22)19-9-4-5-20-13(6-9)15(23)21(16(20)24)10-2-3-12(18)11(17)7-10/h2-3,7,9,13H,4-6,8H2,1H3,(H,19,22)/t9-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0515 kcal/mol

Physical Properties
Molecular Weight: 369.78 g/mol	logS: -3.64922	SlogP: 1.5413	Reactive groups: 0

Topological Properties
Globularity: 0.0651208	Sterimol/B1: 2.45573	Sterimol/B2: 3.39171	Sterimol/B3: 4.86674
Sterimol/B4: 5.196	Sterimol/L: 19.0123

Surface and Volume Properties
Accessible surface: 578.324	Positive charged surface: 345.227	Negative charged surface: 233.097	Volume: 308.75
Hydrophobic surface: 469.209	Hydrophilic surface: 109.115

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.