MMsINC Database Search


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MMsINC code: MMs03359739

Type: Neutral
Formula: C₂₀H₁₇FO₂

SMILES:

Fc1c2c(c3c(c1)C(O)(c1c(cccc1)C3(O)C)C)cccc2

InChI:

InChI=1/C20H17FO2/c1-19(22)14-9-5-6-10-15(14)20(2,23)18-13-8-4-3-7-12(13)17(21)11-16(18)19/h3-11,22-23H,1-2H3/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.477 kcal/mol

Physical Properties
Molecular Weight: 308.352 g/mol	logS: -5.6445	SlogP: 4.4269	Reactive groups: 0

Topological Properties
Globularity: 0.112397	Sterimol/B1: 2.30673	Sterimol/B2: 2.82807	Sterimol/B3: 4.45631
Sterimol/B4: 6.51369	Sterimol/L: 14.1549

Surface and Volume Properties
Accessible surface: 494.489	Positive charged surface: 243.96	Negative charged surface: 239.18	Volume: 290.625
Hydrophobic surface: 406.387	Hydrophilic surface: 88.102

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