MMsINC Database Search


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MMsINC code: MMs00605613

Type: Neutral
Formula: C₁₉H₁₅F₃O₃

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2)C(=O)C=1c1ccc(cc1)CCC

InChI:

InChI=1/C19H15F3O3/c1-2-3-11-4-6-12(7-5-11)16-17(24)14-9-8-13(23)10-15(14)25-18(16)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)=83.0718 kcal/mol

Physical Properties
Molecular Weight: 348.32 g/mol	logS: -6.78348	SlogP: 5.31327	Reactive groups: 1

Topological Properties
Globularity: 0.0381892	Sterimol/B1: 2.92241	Sterimol/B2: 3.47137	Sterimol/B3: 3.88154
Sterimol/B4: 6.17306	Sterimol/L: 17.8838

Surface and Volume Properties
Accessible surface: 558.978	Positive charged surface: 298.05	Negative charged surface: 260.928	Volume: 301
Hydrophobic surface: 367.993	Hydrophilic surface: 190.985

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.