MMsINC Database Search


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MMsINC code: MMs02223177

Type: Ionized
Formula: C₁₂H₁₃FNO₃-

SMILES:

Fc1cc(ccc1)CC(NC(=O)CC)C(=O)[O-]

InChI:

InChI=1/C12H14FNO3/c1-2-11(15)14-10(12(16)17)7-8-4-3-5-9(13)6-8/h3-6,10H,2,7H2,1H3,(H,14,15)(H,16,17)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9427 kcal/mol

Physical Properties
Molecular Weight: 238.238 g/mol	logS: -2.35288	SlogP: 0.01287	Reactive groups: 0

Topological Properties
Globularity: 0.206055	Sterimol/B1: 2.35776	Sterimol/B2: 3.05429	Sterimol/B3: 4.12689
Sterimol/B4: 8.29805	Sterimol/L: 10.7575

Surface and Volume Properties
Accessible surface: 438.97	Positive charged surface: 241.312	Negative charged surface: 197.658	Volume: 220.875
Hydrophobic surface: 304.396	Hydrophilic surface: 134.574

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02223176
NCID-ZINC01560911