MMsINC Database Search


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MMsINC code: MMs02380504

Type: Neutral
Formula: C₁₁H₁₁F₃O₃

SMILES:

Fc1cc(F)c(F)cc1C1OC(CO)C(O)C1

InChI:

InChI=1/C11H11F3O3/c12-6-2-8(14)7(13)1-5(6)10-3-9(16)11(4-15)17-10/h1-2,9-11,15-16H,3-4H2/t9-,10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0564 kcal/mol

Physical Properties
Molecular Weight: 248.2 g/mol	logS: -2.33155	SlogP: 1.3826	Reactive groups: 0

Topological Properties
Globularity: 0.132156	Sterimol/B1: 2.90807	Sterimol/B2: 3.06351	Sterimol/B3: 3.82576
Sterimol/B4: 4.9006	Sterimol/L: 12.5562

Surface and Volume Properties
Accessible surface: 420.336	Positive charged surface: 244.902	Negative charged surface: 175.434	Volume: 200.125
Hydrophobic surface: 312.931	Hydrophilic surface: 107.405

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.