MMsINC Database Search


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MMsINC code: MMs01116332

Type: Neutral
Formula: C₁₈H₁₅FO₄

SMILES:

Fc1ccc(cc1)C(=O)COC(=O)CCC(=O)c1ccccc1

InChI:

InChI=1/C18H15FO4/c19-15-8-6-14(7-9-15)17(21)12-23-18(22)11-10-16(20)13-4-2-1-3-5-13/h1-9H,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8972 kcal/mol

Physical Properties
Molecular Weight: 314.312 g/mol	logS: -4.25603	SlogP: 3.2147	Reactive groups: 1

Topological Properties
Globularity: 0.00452871	Sterimol/B1: 2.3742	Sterimol/B2: 2.37656	Sterimol/B3: 3.30951
Sterimol/B4: 4.92037	Sterimol/L: 20.1245

Surface and Volume Properties
Accessible surface: 581.857	Positive charged surface: 304.183	Negative charged surface: 277.673	Volume: 292.125
Hydrophobic surface: 470.521	Hydrophilic surface: 111.336

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