MMsINC Database Search


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MMsINC code: MMs00560141

Type: Neutral
Formula: C₂₀H₂₁F₃O₄

SMILES:

FC(F)(F)C(C(OC)=O)(c1cc(C)c(O)c(c1)C)c1cc(C)c(O)c(c1)C

InChI:

InChI=1/C20H21F3O4/c1-10-6-14(7-11(2)16(10)24)19(18(26)27-5,20(21,22)23)15-8-12(3)17(25)13(4)9-15/h6-9,24-25H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.071 kcal/mol

Physical Properties
Molecular Weight: 382.378 g/mol	logS: -4.34607	SlogP: 4.77278	Reactive groups: 1

Topological Properties
Globularity: 0.296379	Sterimol/B1: 1.97274	Sterimol/B2: 4.73218	Sterimol/B3: 5.20361
Sterimol/B4: 9.70299	Sterimol/L: 13.7428

Surface and Volume Properties
Accessible surface: 597.852	Positive charged surface: 372.998	Negative charged surface: 224.854	Volume: 340
Hydrophobic surface: 435.87	Hydrophilic surface: 161.982

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.