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MMsINC code: MMs02701613

Type: Tautomer
Formula: C₁₆H₁₇FN₂O₄

SMILES:

Fc1ccc(cc1)C\1N(CCNC(=O)C)C(=O)C(=O)/C/1=C(\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/h3-6,14,20H,7-8H2,1-2H3,(H,18,21)/b13-9+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7661 kcal/mol

Physical Properties
Molecular Weight: 320.32 g/mol	logS: -2.57697	SlogP: 1.3417	Reactive groups: 1

Topological Properties
Globularity: 0.110615	Sterimol/B1: 3.32644	Sterimol/B2: 4.036	Sterimol/B3: 4.43961
Sterimol/B4: 6.7344	Sterimol/L: 15.0859

Surface and Volume Properties
Accessible surface: 524.972	Positive charged surface: 287.614	Negative charged surface: 237.359	Volume: 285.5
Hydrophobic surface: 373.753	Hydrophilic surface: 151.219

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

search links for this molecule:

Parent related molecule:

MMs02701609
PUBCHEM-ZINC00548661