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MMsINC code: MMs03475592

Type: Neutral
Formula: C₁₈H₁₇FO₄

SMILES:

Fc1ccc(cc1)COc1ccc(cc1OCC)\C=C\C(O)=O

InChI:

InChI=1/C18H17FO4/c1-2-22-17-11-13(6-10-18(20)21)5-9-16(17)23-12-14-3-7-15(19)8-4-14/h3-11H,2,12H2,1H3,(H,20,21)/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8401 kcal/mol

Physical Properties
Molecular Weight: 316.328 g/mol	logS: -4.35095	SlogP: 4.1676	Reactive groups: 0

Topological Properties
Globularity: 0.0448197	Sterimol/B1: 2.38782	Sterimol/B2: 3.61704	Sterimol/B3: 3.62376
Sterimol/B4: 9.07202	Sterimol/L: 18.3143

Surface and Volume Properties
Accessible surface: 590.45	Positive charged surface: 334.082	Negative charged surface: 256.369	Volume: 297.375
Hydrophobic surface: 453.259	Hydrophilic surface: 137.191

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

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Ions/Tautomers related molecules

MMs03475593
PUBCHEM-ZINC05980270