MMsINC Database Search


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MMsINC code: MMs00069299

Type: Ionized
Formula: C₁₀H₉FNO₃-

SMILES:

Fc1cc(NC(=O)CCC(=O)[O-])ccc1

InChI:

InChI=1/C10H10FNO3/c11-7-2-1-3-8(6-7)12-9(13)4-5-10(14)15/h1-3,6H,4-5H2,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7305 kcal/mol

Physical Properties
Molecular Weight: 210.184 g/mol	logS: -1.90208	SlogP: 0.2943	Reactive groups: 0

Topological Properties
Globularity: 0.0120254	Sterimol/B1: 2.37037	Sterimol/B2: 2.37067	Sterimol/B3: 2.50583
Sterimol/B4: 5.12832	Sterimol/L: 14.484

Surface and Volume Properties
Accessible surface: 406.679	Positive charged surface: 203.108	Negative charged surface: 203.571	Volume: 184.5
Hydrophobic surface: 266.732	Hydrophilic surface: 139.947

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00069298
ASINEX-ZINC00072325