MMsINC Database Search


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

MMsINC code: MMs00043533

Type: Tautomer
Formula: C₁₂H₁₁FO₂

SMILES:

Fc1ccc(cc1)C1CC(=O)C=C(O)C1

InChI:

InChI=1/C12H11FO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,7,9,14H,5-6H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0443 kcal/mol

Physical Properties
Molecular Weight: 206.216 g/mol	logS: -2.01338	SlogP: 2.7141	Reactive groups: 1

Topological Properties
Globularity: 0.162891	Sterimol/B1: 2.48202	Sterimol/B2: 3.58219	Sterimol/B3: 4.47936
Sterimol/B4: 5.04279	Sterimol/L: 12.3745

Surface and Volume Properties
Accessible surface: 390.675	Positive charged surface: 200.56	Negative charged surface: 190.115	Volume: 190.375
Hydrophobic surface: 294.903	Hydrophilic surface: 95.772

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

MMs00043531
APOLLO-ZINC00142575