MMsINC Database Search


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MMsINC code: MMs02380508

Type: Neutral
Formula: C₁₂H₁₄F₂O₃

SMILES:

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

InChI:

InChI=1/C12H14F2O3/c1-6-2-7(9(14)3-8(6)13)11-4-10(16)12(5-15)17-11/h2-3,10-12,15-16H,4-5H2,1H3/t10-,11+,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9289 kcal/mol

Physical Properties
Molecular Weight: 244.237 g/mol	logS: -2.19704	SlogP: 1.55192	Reactive groups: 0

Topological Properties
Globularity: 0.0951128	Sterimol/B1: 2.33982	Sterimol/B2: 2.60405	Sterimol/B3: 3.70756
Sterimol/B4: 6.5041	Sterimol/L: 12.2443

Surface and Volume Properties
Accessible surface: 441.753	Positive charged surface: 278.654	Negative charged surface: 163.099	Volume: 216.625
Hydrophobic surface: 334.74	Hydrophilic surface: 107.013

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.