MMsINC Database Search


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MMsINC code: MMs00063081

Type: Neutral
Formula: C₁₆H₁₇FN₂O₄

SMILES:

Fc1ccccc1C1N(C(=O)C)C(=O)NC(C)=C1C(OCC)=O

InChI:

InChI=1/C16H17FN2O4/c1-4-23-15(21)13-9(2)18-16(22)19(10(3)20)14(13)11-7-5-6-8-12(11)17/h5-8,14H,4H2,1-3H3,(H,18,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4406 kcal/mol

Physical Properties
Molecular Weight: 320.32 g/mol	logS: -3.42843	SlogP: 2.3711	Reactive groups: 0

Topological Properties
Globularity: 0.148618	Sterimol/B1: 3.33322	Sterimol/B2: 4.50513	Sterimol/B3: 5.84879
Sterimol/B4: 5.95074	Sterimol/L: 14.038

Surface and Volume Properties
Accessible surface: 514.284	Positive charged surface: 302.3	Negative charged surface: 211.984	Volume: 285.375
Hydrophobic surface: 387.57	Hydrophilic surface: 126.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.