MMsINC Database Search


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MMsINC code: MMs01106542

Type: Neutral
Formula: C₁₇H₁₅FO₃

SMILES:

Fc1ccc(cc1)C(=O)COC(=O)CCc1ccccc1

InChI:

InChI=1/C17H15FO3/c18-15-9-7-14(8-10-15)16(19)12-21-17(20)11-6-13-4-2-1-3-5-13/h1-5,7-10H,6,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5714 kcal/mol

Physical Properties
Molecular Weight: 286.302 g/mol	logS: -4.10423	SlogP: 3.18437	Reactive groups: 1

Topological Properties
Globularity: 0.033548	Sterimol/B1: 3.36174	Sterimol/B2: 3.61707	Sterimol/B3: 3.61997
Sterimol/B4: 4.37767	Sterimol/L: 19.1879

Surface and Volume Properties
Accessible surface: 545.361	Positive charged surface: 292.73	Negative charged surface: 252.631	Volume: 272.5
Hydrophobic surface: 470.513	Hydrophilic surface: 74.848

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.