MMsINC Database Search


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

MMsINC code: MMs01929472

Type: Neutral
Formula: C₁₇H₁₁FO₅

SMILES:

Fc1cc(ccc1)\C=C\1/Oc2c(ccc(OCC(O)=O)c2)C/1=O

InChI:

InChI=1/C17H11FO5/c18-11-3-1-2-10(6-11)7-15-17(21)13-5-4-12(8-14(13)23-15)22-9-16(19)20/h1-8H,9H2,(H,19,20)/b15-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6527 kcal/mol

Physical Properties
Molecular Weight: 314.268 g/mol	logS: -4.88969	SlogP: 2.9053	Reactive groups: 1

Topological Properties
Globularity: 0.0028496	Sterimol/B1: 2.28424	Sterimol/B2: 2.46471	Sterimol/B3: 2.47234
Sterimol/B4: 7.48596	Sterimol/L: 18.2188

Surface and Volume Properties
Accessible surface: 535.953	Positive charged surface: 274.239	Negative charged surface: 261.713	Volume: 269.875
Hydrophobic surface: 380.07	Hydrophilic surface: 155.883

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01929473
IBS-ZINC05205029