MMsINC Database Search


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

MMsINC code: MMs02548635

Type: Neutral
Formula: C₁₁H₁₀ClFO₃

SMILES:

Clc1ccc(cc1F)C(=O)CCCC(O)=O

InChI:

InChI=1/C11H10ClFO3/c12-8-5-4-7(6-9(8)13)10(14)2-1-3-11(15)16/h4-6H,1-3H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5639 kcal/mol

Physical Properties
Molecular Weight: 244.649 g/mol	logS: -2.68051	SlogP: 2.9167	Reactive groups: 0

Topological Properties
Globularity: 0.0154038	Sterimol/B1: 2.37425	Sterimol/B2: 2.37708	Sterimol/B3: 2.53615
Sterimol/B4: 5.51351	Sterimol/L: 15.9561

Surface and Volume Properties
Accessible surface: 442.417	Positive charged surface: 214.124	Negative charged surface: 228.293	Volume: 205.75
Hydrophobic surface: 311.378	Hydrophilic surface: 131.039

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

MMs02548636
OAKWOOD-ZINC04242547