MMsINC Database Search


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

MMsINC code: MMs03944765

Type: Ionized
Formula: C₁₄H₁₄FO₂-

SMILES:

Fc1ccc(cc1)C1CC(=CCC1C(=O)[O-])C

InChI:

InChI=1/C14H15FO2/c1-9-2-7-12(14(16)17)13(8-9)10-3-5-11(15)6-4-10/h2-6,12-13H,7-8H2,1H3,(H,16,17)/p-1/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8106 kcal/mol

Physical Properties
Molecular Weight: 233.262 g/mol	logS: -2.66457	SlogP: 2.0155	Reactive groups: 0

Topological Properties
Globularity: 0.164844	Sterimol/B1: 2.14085	Sterimol/B2: 3.68732	Sterimol/B3: 3.83564
Sterimol/B4: 7.29022	Sterimol/L: 12.7683

Surface and Volume Properties
Accessible surface: 438.49	Positive charged surface: 240.007	Negative charged surface: 198.483	Volume: 224.625
Hydrophobic surface: 348.367	Hydrophilic surface: 90.123

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03944764
TIMTEC-ZINC00038182