MMsINC Database Search


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MMsINC code: MMs00346624

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)=53.7126 kcal/mol

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

Topological Properties
Globularity: 0.0770912	Sterimol/B1: 2.28691	Sterimol/B2: 2.68222	Sterimol/B3: 4.28504
Sterimol/B4: 4.89966	Sterimol/L: 13.1484

Surface and Volume Properties
Accessible surface: 399.281	Positive charged surface: 178.337	Negative charged surface: 220.944	Volume: 191.875
Hydrophobic surface: 259.595	Hydrophilic surface: 139.686

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:

MMs00346623
ASINEX-ZINC04512129