MMsINC Database Search


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

MMsINC code: MMs02342651

Type: Neutral
Formula: C₁₁H₁₁FO₄

SMILES:

Fc1ccc(cc1)C(CC(O)=O)CC(O)=O

InChI:

InChI=1/C11H11FO4/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4615 kcal/mol

Physical Properties
Molecular Weight: 226.203 g/mol	logS: -1.34497	SlogP: 1.8587	Reactive groups: 0

Topological Properties
Globularity: 0.208038	Sterimol/B1: 2.45772	Sterimol/B2: 3.59807	Sterimol/B3: 4.9574
Sterimol/B4: 5.85218	Sterimol/L: 12.3714

Surface and Volume Properties
Accessible surface: 403.585	Positive charged surface: 226.062	Negative charged surface: 177.523	Volume: 196.75
Hydrophobic surface: 229.127	Hydrophilic surface: 174.458

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02342652
NCID-ZINC01717149