MMsINC Database Search


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MMsINC code: MMs00744358

Type: Neutral
Formula: C₂₀H₁₃F₅O₃

SMILES:

Fc1c(COc2cc3OC(=O)C4=C(CCCC4)c3cc2)c(F)c(F)c(F)c1F

InChI:

InChI=1/C20H13F5O3/c21-15-13(16(22)18(24)19(25)17(15)23)8-27-9-5-6-11-10-3-1-2-4-12(10)20(26)28-14(11)7-9/h5-7H,1-4,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0433 kcal/mol

Physical Properties
Molecular Weight: 396.311 g/mol	logS: -7.33993	SlogP: 5.4741	Reactive groups: 0

Topological Properties
Globularity: 0.0425159	Sterimol/B1: 2.97362	Sterimol/B2: 3.8473	Sterimol/B3: 3.90028
Sterimol/B4: 5.97728	Sterimol/L: 18.6433

Surface and Volume Properties
Accessible surface: 578.962	Positive charged surface: 294.142	Negative charged surface: 284.82	Volume: 313.875
Hydrophobic surface: 512.219	Hydrophilic surface: 66.743

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.