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MMsINC code: MMs00533100

Type: Tautomer
Formula: C₂₁H₂₁FN₂O₄

SMILES:

Fc1ccc(cc1)C\1N(CCNCCO)C(=O)C(=O)/C/1=C(/O)\c1ccccc1

InChI:

InChI=1/C21H21FN2O4/c22-16-8-6-14(7-9-16)18-17(19(26)15-4-2-1-3-5-15)20(27)21(28)24(18)12-10-23-11-13-25/h1-9,18,23,25-26H,10-13H2/b19-17-/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0101 kcal/mol

Physical Properties
Molecular Weight: 384.407 g/mol	logS: -3.72198	SlogP: 1.9248	Reactive groups: 1

Topological Properties
Globularity: 0.141077	Sterimol/B1: 3.34823	Sterimol/B2: 3.40956	Sterimol/B3: 5.89001
Sterimol/B4: 7.66631	Sterimol/L: 15.9532

Surface and Volume Properties
Accessible surface: 598.704	Positive charged surface: 380.126	Negative charged surface: 218.578	Volume: 355.375
Hydrophobic surface: 420.381	Hydrophilic surface: 178.323

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Parent related molecule:

MMs00533098
CHEMBLOCK-ZINC02601148