MMsINC Database Search


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MMsINC code: MMs02223179

Type: Ionized
Formula: C₁₂H₁₃FNO₃-

SMILES:

Fc1ccc(cc1)CC(NC(=O)CC)C(=O)[O-]

InChI:

InChI=1/C12H14FNO3/c1-2-11(15)14-10(12(16)17)7-8-3-5-9(13)6-4-8/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)=34.7684 kcal/mol

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

Topological Properties
Globularity: 0.196559	Sterimol/B1: 2.39779	Sterimol/B2: 2.88794	Sterimol/B3: 4.09518
Sterimol/B4: 8.36672	Sterimol/L: 10.6258

Surface and Volume Properties
Accessible surface: 437.829	Positive charged surface: 240.63	Negative charged surface: 197.2	Volume: 220
Hydrophobic surface: 304.846	Hydrophilic surface: 132.983

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:

MMs02223178
NCID-ZINC01560912