MMsINC Database Search


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MMsINC code: MMs02517605

Type: Neutral
Formula: C₁₇H₁₅FO₅

SMILES:

Fc1c(O)c(O)ccc1\C=C\C(=O)c1ccc(OC)cc1OC

InChI:

InChI=1/C17H15FO5/c1-22-11-5-6-12(15(9-11)23-2)13(19)7-3-10-4-8-14(20)17(21)16(10)18/h3-9,20-21H,1-2H3/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.356 kcal/mol

Physical Properties
Molecular Weight: 318.3 g/mol	logS: -3.63535	SlogP: 3.1502	Reactive groups: 1

Topological Properties
Globularity: 0.0063652	Sterimol/B1: 1.969	Sterimol/B2: 2.38437	Sterimol/B3: 2.38547
Sterimol/B4: 8.75021	Sterimol/L: 16.3543

Surface and Volume Properties
Accessible surface: 562.717	Positive charged surface: 364.885	Negative charged surface: 197.832	Volume: 285.625
Hydrophobic surface: 423.954	Hydrophilic surface: 138.763

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: no related molecules available.