MMsINC Database Search


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

MMsINC code: MMs01920871

Type: Ionized
Formula: C₁₅H₁₂FO₂-

SMILES:

Fc1ccc(cc1)C(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H13FO2/c16-13-8-6-12(7-9-13)14(10-15(17)18)11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,18)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5743 kcal/mol

Physical Properties
Molecular Weight: 243.257 g/mol	logS: -3.49556	SlogP: 2.0976	Reactive groups: 0

Topological Properties
Globularity: 0.248017	Sterimol/B1: 3.13137	Sterimol/B2: 3.56577	Sterimol/B3: 3.93964
Sterimol/B4: 6.54451	Sterimol/L: 12.0475

Surface and Volume Properties
Accessible surface: 449.782	Positive charged surface: 215.801	Negative charged surface: 233.982	Volume: 230
Hydrophobic surface: 367.014	Hydrophilic surface: 82.768

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

MMs01920870
IBS-ZINC05068551