MMsINC Database Search


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MMsINC code: MMs02122743

Type: Ionized
Formula: C₁₂H₁₁FNO₃-

SMILES:

Fc1ccc(cc1NC(=O)C1CC1C(=O)[O-])C

InChI:

InChI=1/C12H12FNO3/c1-6-2-3-9(13)10(4-6)14-11(15)7-5-8(7)12(16)17/h2-4,7-8H,5H2,1H3,(H,14,15)(H,16,17)/p-1/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0925 kcal/mol

Physical Properties
Molecular Weight: 236.222 g/mol	logS: -2.47573	SlogP: 0.45862	Reactive groups: 0

Topological Properties
Globularity: 0.0303871	Sterimol/B1: 2.33398	Sterimol/B2: 2.9244	Sterimol/B3: 3.15428
Sterimol/B4: 6.03319	Sterimol/L: 13.9267

Surface and Volume Properties
Accessible surface: 438.891	Positive charged surface: 223.585	Negative charged surface: 215.306	Volume: 212.75
Hydrophobic surface: 298.184	Hydrophilic surface: 140.707

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02122742
KEYORGANICS-ZINC04104997