MMsINC Database Search


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MMsINC code: MMs00671000

Type: Neutral
Formula: C₁₉H₁₅F₃O₄

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2)C(=O)C=1Oc1ccc(cc1)CCC

InChI:

InChI=1/C19H15F3O4/c1-2-3-11-4-7-13(8-5-11)25-17-16(24)14-9-6-12(23)10-15(14)26-18(17)19(20,21)22/h4-10,23H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2786 kcal/mol

Physical Properties
Molecular Weight: 364.319 g/mol	logS: -6.82473	SlogP: 5.19257	Reactive groups: 1

Topological Properties
Globularity: 0.0768201	Sterimol/B1: 2.58423	Sterimol/B2: 2.8596	Sterimol/B3: 4.55611
Sterimol/B4: 7.17162	Sterimol/L: 17.1483

Surface and Volume Properties
Accessible surface: 576.45	Positive charged surface: 297.859	Negative charged surface: 278.591	Volume: 308.75
Hydrophobic surface: 380.561	Hydrophilic surface: 195.889

Pharmacophoric Properties
Hydrogen bond donors: 1	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.