MMsINC Database Search


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MMsINC code: MMs00547757

Type: Ionized
Formula: C₁₆H₁₁FNO₃-

SMILES:

Fc1ccccc1CN1Cc2c(c(ccc2)C(=O)[O-])C1=O

InChI:

InChI=1/C16H12FNO3/c17-13-7-2-1-4-10(13)8-18-9-11-5-3-6-12(16(20)21)14(11)15(18)19/h1-7H,8-9H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1362 kcal/mol

Physical Properties
Molecular Weight: 284.266 g/mol	logS: -3.84015	SlogP: 1.878	Reactive groups: 0

Topological Properties
Globularity: 0.115443	Sterimol/B1: 3.6467	Sterimol/B2: 3.83943	Sterimol/B3: 3.93613
Sterimol/B4: 5.20228	Sterimol/L: 13.6552

Surface and Volume Properties
Accessible surface: 484.014	Positive charged surface: 236.202	Negative charged surface: 247.812	Volume: 252.25
Hydrophobic surface: 361.835	Hydrophilic surface: 122.179

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

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:

MMs00547756
CHEMBLOCK-ZINC04343042