MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00017398

Type: Neutral
Formula: C₁₄H₁₅FO₃

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)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8409 kcal/mol

Physical Properties
Molecular Weight: 250.269 g/mol	logS: -3.07639	SlogP: 2.8994	Reactive groups: 0

Topological Properties
Globularity: 0.184676	Sterimol/B1: 2.3837	Sterimol/B2: 4.43433	Sterimol/B3: 4.68783
Sterimol/B4: 5.26117	Sterimol/L: 12.4028

Surface and Volume Properties
Accessible surface: 436.494	Positive charged surface: 262.412	Negative charged surface: 174.082	Volume: 228
Hydrophobic surface: 343.535	Hydrophilic surface: 92.959

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00017399
ACROSORGANICS-ZINC04262295