MMsINC Database Search


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MMsINC code: MMs02550513

Type: Ionized
Formula: C₁₂H₁₂FO₃-

SMILES:

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

InChI:

InChI=1/C12H13FO3/c1-8(7-12(15)16)6-11(14)9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H,15,16)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8695 kcal/mol

Physical Properties
Molecular Weight: 223.223 g/mol	logS: -2.72189	SlogP: 1.1746	Reactive groups: 0

Topological Properties
Globularity: 0.0525928	Sterimol/B1: 2.41645	Sterimol/B2: 2.5789	Sterimol/B3: 3.95641
Sterimol/B4: 5.10148	Sterimol/L: 14.5512

Surface and Volume Properties
Accessible surface: 430.895	Positive charged surface: 214.086	Negative charged surface: 216.809	Volume: 206.25
Hydrophobic surface: 295.65	Hydrophilic surface: 135.245

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02550512
OAKWOOD-ZINC04264475