MMsINC Database Search


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MMsINC code: MMs00065177

Type: Neutral
Formula: C₁₆H₁₇FN₂O₄

SMILES:

Fc1ccc(N2C(=O)C(N3CCC(CC3)C(O)=O)CC2=O)cc1

InChI:

InChI=1/C16H17FN2O4/c17-11-1-3-12(4-2-11)19-14(20)9-13(15(19)21)18-7-5-10(6-8-18)16(22)23/h1-4,10,13H,5-9H2,(H,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1289 kcal/mol

Physical Properties
Molecular Weight: 320.32 g/mol	logS: -2.39662	SlogP: 1.2542	Reactive groups: 0

Topological Properties
Globularity: 0.130852	Sterimol/B1: 2.70371	Sterimol/B2: 4.27414	Sterimol/B3: 4.86675
Sterimol/B4: 5.10521	Sterimol/L: 15.2311

Surface and Volume Properties
Accessible surface: 526.053	Positive charged surface: 307.379	Negative charged surface: 218.674	Volume: 279.75
Hydrophobic surface: 372.548	Hydrophilic surface: 153.505

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.