MMsINC Database Search


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MMsINC code: MMs00346628

Type: Ionized
Formula: C₁₁H₉FNO₃-

SMILES:

Fc1ccc(cc1)C1=NOC(C(=O)[O-])C1C

InChI:

InChI=1/C11H10FNO3/c1-6-9(13-16-10(6)11(14)15)7-2-4-8(12)5-3-7/h2-6,10H,1H3,(H,14,15)/p-1/t6-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.03 kcal/mol

Physical Properties
Molecular Weight: 222.195 g/mol	logS: -2.70114	SlogP: 0.3146	Reactive groups: 0

Topological Properties
Globularity: 0.0838457	Sterimol/B1: 2.36289	Sterimol/B2: 2.4135	Sterimol/B3: 3.97374
Sterimol/B4: 5.05451	Sterimol/L: 13.3264

Surface and Volume Properties
Accessible surface: 396.871	Positive charged surface: 177.64	Negative charged surface: 219.231	Volume: 192.25
Hydrophobic surface: 249.263	Hydrophilic surface: 147.608

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

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:

MMs00346627
ASINEX-ZINC04512131