MMsINC Database Search


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MMsINC code: MMs00017399

Type: Ionized
Formula: C₁₄H₁₄FO₃-

SMILES:

Fc1ccc(cc1)C(=O)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C14H15FO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h5-8,11-12H,1-4H2,(H,17,18)/p-1/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3348 kcal/mol

Physical Properties
Molecular Weight: 249.261 g/mol	logS: -3.33684	SlogP: 1.5647	Reactive groups: 0

Topological Properties
Globularity: 0.135703	Sterimol/B1: 2.33726	Sterimol/B2: 4.14361	Sterimol/B3: 4.4206
Sterimol/B4: 4.86455	Sterimol/L: 13.0039

Surface and Volume Properties
Accessible surface: 435.922	Positive charged surface: 245.906	Negative charged surface: 190.015	Volume: 231.25
Hydrophobic surface: 349.024	Hydrophilic surface: 86.898

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:

MMs00017398
ACROSORGANICS-ZINC04262295