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MMsINC code: MMs02701610

Type: Tautomer
Formula: C₁₆H₁₇FN₂O₄

SMILES:

Fc1ccc(cc1)C1N(CCNC(=O)C)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C16H17FN2O4/c1-9(20)13-14(11-3-5-12(17)6-4-11)19(16(23)15(13)22)8-7-18-10(2)21/h3-6,13-14H,7-8H2,1-2H3,(H,18,21)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3763 kcal/mol

Physical Properties
Molecular Weight: 320.32 g/mol	logS: -2.47531	SlogP: 0.7149	Reactive groups: 0

Topological Properties
Globularity: 0.133029	Sterimol/B1: 3.45947	Sterimol/B2: 4.00612	Sterimol/B3: 5.51772
Sterimol/B4: 5.63325	Sterimol/L: 14.1509

Surface and Volume Properties
Accessible surface: 516.101	Positive charged surface: 292.491	Negative charged surface: 223.61	Volume: 284.25
Hydrophobic surface: 353.517	Hydrophilic surface: 162.584

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

search links for this molecule:

Parent related molecule:

MMs02701609
PUBCHEM-ZINC00548661