MMsINC Database Search


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MMsINC code: MMs02121661

Type: Ionized
Formula: C₁₇H₁₃FNO₃-

SMILES:

Fc1ccccc1C(N1Cc2c(cccc2)C1=O)CC(=O)[O-]

InChI:

InChI=1/C17H14FNO3/c18-14-8-4-3-7-13(14)15(9-16(20)21)19-10-11-5-1-2-6-12(11)17(19)22/h1-8,15H,9-10H2,(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8436 kcal/mol

Physical Properties
Molecular Weight: 298.293 g/mol	logS: -3.74851	SlogP: 2.0247	Reactive groups: 0

Topological Properties
Globularity: 0.225961	Sterimol/B1: 3.39369	Sterimol/B2: 3.64398	Sterimol/B3: 4.38736
Sterimol/B4: 7.09015	Sterimol/L: 13.2817

Surface and Volume Properties
Accessible surface: 502.883	Positive charged surface: 249.049	Negative charged surface: 253.833	Volume: 273.375
Hydrophobic surface: 387.237	Hydrophilic surface: 115.646

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs02121660
KEYORGANICS-ZINC04085636