MMsINC Database Search


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MMsINC code: MMs00744359

Type: Neutral
Formula: C₂₁H₁₁F₅O₃

SMILES:

Fc1c(COc2cc(c3-c4c(cccc4)C(Oc3c2)=O)C)c(F)c(F)c(F)c1F

InChI:

InChI=1/C21H11F5O3/c1-9-6-10(28-8-13-16(22)18(24)20(26)19(25)17(13)23)7-14-15(9)11-4-2-3-5-12(11)21(27)29-14/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.626 kcal/mol

Physical Properties
Molecular Weight: 406.306 g/mol	logS: -8.45866	SlogP: 5.73552	Reactive groups: 0

Topological Properties
Globularity: 0.0461244	Sterimol/B1: 2.32589	Sterimol/B2: 3.1113	Sterimol/B3: 4.60919
Sterimol/B4: 7.96146	Sterimol/L: 18.6258

Surface and Volume Properties
Accessible surface: 583.704	Positive charged surface: 255.451	Negative charged surface: 319.482	Volume: 318.875
Hydrophobic surface: 515.55	Hydrophilic surface: 68.154

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.