MMsINC Database Search


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MMsINC code: MMs00090625

Type: Ionized
Formula: C₁₁H₉FNO₃-

SMILES:

Fc1ccccc1N1CC(CC1=O)C(=O)[O-]

InChI:

InChI=1/C11H10FNO3/c12-8-3-1-2-4-9(8)13-6-7(11(15)16)5-10(13)14/h1-4,7H,5-6H2,(H,15,16)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2703 kcal/mol

Physical Properties
Molecular Weight: 222.195 g/mol	logS: -1.81949	SlogP: -0.0715	Reactive groups: 0

Topological Properties
Globularity: 0.0397966	Sterimol/B1: 2.58266	Sterimol/B2: 2.70527	Sterimol/B3: 3.23633
Sterimol/B4: 5.70049	Sterimol/L: 13.0493

Surface and Volume Properties
Accessible surface: 391.398	Positive charged surface: 204.839	Negative charged surface: 186.559	Volume: 192.875
Hydrophobic surface: 268.565	Hydrophilic surface: 122.833

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:

MMs00090624
ASINEX-ZINC00198033