MMsINC Database Search


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MMsINC code: MMs01317466

Type: Neutral
Formula: C₁₈H₁₇FO₃

SMILES:

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

InChI:

InChI=1/C18H17FO3/c1-2-16(13-6-4-3-5-7-13)18(21)22-12-17(20)14-8-10-15(19)11-9-14/h3-11,16H,2,12H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7075 kcal/mol

Physical Properties
Molecular Weight: 300.329 g/mol	logS: -4.9393	SlogP: 3.7454	Reactive groups: 0

Topological Properties
Globularity: 0.0477332	Sterimol/B1: 2.2439	Sterimol/B2: 2.91558	Sterimol/B3: 4.19299
Sterimol/B4: 7.32085	Sterimol/L: 17.142

Surface and Volume Properties
Accessible surface: 547.782	Positive charged surface: 303.052	Negative charged surface: 244.73	Volume: 287
Hydrophobic surface: 474.625	Hydrophilic surface: 73.157

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.