MMsINC Database Search


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

MMsINC code: MMs02543421

Type: Neutral
Formula: C₁₁H₁₁FO₃

SMILES:

Fc1cc(ccc1)C(=O)CCCC(O)=O

InChI:

InChI=1/C11H11FO3/c12-9-4-1-3-8(7-9)10(13)5-2-6-11(14)15/h1,3-4,7H,2,5-6H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1462 kcal/mol

Physical Properties
Molecular Weight: 210.204 g/mol	logS: -1.94622	SlogP: 2.2633	Reactive groups: 0

Topological Properties
Globularity: 0.0157761	Sterimol/B1: 2.37491	Sterimol/B2: 2.3769	Sterimol/B3: 2.94437
Sterimol/B4: 5.1102	Sterimol/L: 14.7655

Surface and Volume Properties
Accessible surface: 414.561	Positive charged surface: 228.164	Negative charged surface: 186.397	Volume: 193.375
Hydrophobic surface: 284.501	Hydrophilic surface: 130.06

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

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

MMs02543422
OAKWOOD-ZINC02378666