MMsINC Database Search


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MMsINC code: MMs00063082

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4599 kcal/mol

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

Topological Properties
Globularity: 0.148051	Sterimol/B1: 3.32253	Sterimol/B2: 4.44593	Sterimol/B3: 5.70744
Sterimol/B4: 5.89308	Sterimol/L: 13.9638

Surface and Volume Properties
Accessible surface: 512.692	Positive charged surface: 305.322	Negative charged surface: 207.369	Volume: 286.75
Hydrophobic surface: 384.943	Hydrophilic surface: 127.749

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.