MMsINC Database Search


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MMsINC code: MMs03522130

Type: Neutral
Formula: C₂₀H₁₇FO₃

SMILES:

Fc1c2c(c3c(c1)c(c1c(C(O)C(O)C=C1)c3C)CO)cccc2

InChI:

InChI=1/C20H17FO3/c1-10-18-12-5-3-2-4-11(12)16(21)8-14(18)15(9-22)13-6-7-17(23)20(24)19(10)13/h2-8,17,20,22-24H,9H2,1H3/t17-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.822 kcal/mol

Physical Properties
Molecular Weight: 324.351 g/mol	logS: -5.87726	SlogP: 3.71582	Reactive groups: 0

Topological Properties
Globularity: 0.0691261	Sterimol/B1: 2.07736	Sterimol/B2: 2.90219	Sterimol/B3: 4.39914
Sterimol/B4: 8.39068	Sterimol/L: 14.2521

Surface and Volume Properties
Accessible surface: 516.93	Positive charged surface: 300.651	Negative charged surface: 197.705	Volume: 298.25
Hydrophobic surface: 361.961	Hydrophilic surface: 154.969

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.