MMsINC Database Search


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

MMsINC code: MMs00707754

Type: Neutral
Formula: C₁₈H₁₇FO₅

SMILES:

Fc1ccc(cc1)-c1oc(cc1)C=C(C(OCC)=O)C(OCC)=O

InChI:

InChI=1/C18H17FO5/c1-3-22-17(20)15(18(21)23-4-2)11-14-9-10-16(24-14)12-5-7-13(19)8-6-12/h5-11H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1887 kcal/mol

Physical Properties
Molecular Weight: 332.327 g/mol	logS: -5.78634	SlogP: 3.5953	Reactive groups: 0

Topological Properties
Globularity: 0.0629084	Sterimol/B1: 2.15587	Sterimol/B2: 2.47897	Sterimol/B3: 5.11066
Sterimol/B4: 8.57281	Sterimol/L: 17.0509

Surface and Volume Properties
Accessible surface: 586.584	Positive charged surface: 341.447	Negative charged surface: 245.138	Volume: 307.5
Hydrophobic surface: 477.11	Hydrophilic surface: 109.474

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.