MMsINC Database Search


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MMsINC code: MMs02418933

Type: Neutral
Formula: C₁₈H₂₀F₂O₅

SMILES:

Fc1ccc(cc1)C(C(O)C(O)C(O)C(O)CO)c1ccc(F)cc1

InChI:

InChI=1/C18H20F2O5/c19-12-5-1-10(2-6-12)15(11-3-7-13(20)8-4-11)17(24)18(25)16(23)14(22)9-21/h1-8,14-18,21-25H,9H2/t14-,16-,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.011 kcal/mol

Physical Properties
Molecular Weight: 354.349 g/mol	logS: -2.63963	SlogP: 0.5326	Reactive groups: 0

Topological Properties
Globularity: 0.173274	Sterimol/B1: 2.55997	Sterimol/B2: 3.05354	Sterimol/B3: 5.19252
Sterimol/B4: 8.06702	Sterimol/L: 15.6859

Surface and Volume Properties
Accessible surface: 567.031	Positive charged surface: 323.899	Negative charged surface: 243.133	Volume: 311.5
Hydrophobic surface: 412.605	Hydrophilic surface: 154.426

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.