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MMsINC code: MMs03430184

Type: Neutral
Formula: C₁₆H₁₃FO₅

SMILES:

Fc1ccc(cc1)Cc1oc(cc1)C(=O)\C=C(/O)\C(OC)=O

InChI:

InChI=1/C16H13FO5/c1-21-16(20)14(19)9-13(18)15-7-6-12(22-15)8-10-2-4-11(17)5-3-10/h2-7,9,19H,8H2,1H3/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.204 kcal/mol

Physical Properties
Molecular Weight: 304.273 g/mol	logS: -4.28026	SlogP: 2.80707	Reactive groups: 1

Topological Properties
Globularity: 0.0594339	Sterimol/B1: 3.39869	Sterimol/B2: 3.61359	Sterimol/B3: 3.7297
Sterimol/B4: 6.88298	Sterimol/L: 16.81

Surface and Volume Properties
Accessible surface: 546.164	Positive charged surface: 315.748	Negative charged surface: 230.416	Volume: 270.375
Hydrophobic surface: 434.663	Hydrophilic surface: 111.501

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

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Ions/Tautomers related molecules

MMs03430185
PUBCHEM-ZINC05888167