MMsINC Database Search


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MMsINC code: MMs00741867

Type: Neutral
Formula: C₂₀H₁₇FO₃

SMILES:

Fc1cc(ccc1)COc1cc2OC(=O)C3=C(CCCC3)c2cc1

InChI:

InChI=1/C20H17FO3/c21-14-5-3-4-13(10-14)12-23-15-8-9-17-16-6-1-2-7-18(16)20(22)24-19(17)11-15/h3-5,8-11H,1-2,6-7,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.274 kcal/mol

Physical Properties
Molecular Weight: 324.351 g/mol	logS: -6.16001	SlogP: 4.9177	Reactive groups: 0

Topological Properties
Globularity: 0.0390492	Sterimol/B1: 2.42474	Sterimol/B2: 3.96202	Sterimol/B3: 4.98995
Sterimol/B4: 5.05385	Sterimol/L: 18.3636

Surface and Volume Properties
Accessible surface: 560.652	Positive charged surface: 326.571	Negative charged surface: 234.082	Volume: 300.5
Hydrophobic surface: 494.346	Hydrophilic surface: 66.306

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.