MMsINC Database Search


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MMsINC code: MMs00750121

Type: Neutral
Formula: C₁₆H₁₇FN₂O₄

SMILES:

Fc1ccc(cc1)\C=C(/NC(=O)C)\C(=O)N1CCCC1C(O)=O

InChI:

InChI=1/C16H17FN2O4/c1-10(20)18-13(9-11-4-6-12(17)7-5-11)15(21)19-8-2-3-14(19)16(22)23/h4-7,9,14H,2-3,8H2,1H3,(H,18,20)(H,22,23)/b13-9+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.25 kcal/mol

Physical Properties
Molecular Weight: 320.32 g/mol	logS: -3.01952	SlogP: 1.3783	Reactive groups: 0

Topological Properties
Globularity: 0.218095	Sterimol/B1: 2.70231	Sterimol/B2: 4.17913	Sterimol/B3: 4.19997
Sterimol/B4: 7.75638	Sterimol/L: 13.6307

Surface and Volume Properties
Accessible surface: 514.306	Positive charged surface: 324.182	Negative charged surface: 190.124	Volume: 288.5
Hydrophobic surface: 389.197	Hydrophilic surface: 125.109

Pharmacophoric Properties
Hydrogen bond donors: 3	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.