MMsINC Database Search


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MMsINC code: MMs01325999

Type: Neutral
Formula: C₁₉H₁₇FO₅

SMILES:

Fc1ccc(cc1)C(=O)CCC(OCc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C19H17FO5/c1-24-19(23)15-4-2-13(3-5-15)12-25-18(22)11-10-17(21)14-6-8-16(20)9-7-14/h2-9H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0211 kcal/mol

Physical Properties
Molecular Weight: 344.338 g/mol	logS: -4.30641	SlogP: 3.585	Reactive groups: 1

Topological Properties
Globularity: 0.0255928	Sterimol/B1: 2.86426	Sterimol/B2: 3.10301	Sterimol/B3: 4.29316
Sterimol/B4: 5.05382	Sterimol/L: 22.1507

Surface and Volume Properties
Accessible surface: 628.216	Positive charged surface: 377.433	Negative charged surface: 250.783	Volume: 318.375
Hydrophobic surface: 513.011	Hydrophilic surface: 115.205

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.