MMsINC Database Search


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MMsINC code: MMs03783171

Type: Neutral
Formula: C₁₀H₁₂F₂O₃

SMILES:

Fc1cc(F)ccc1COC(CO)CO

InChI:

InChI=1/C10H12F2O3/c11-8-2-1-7(10(12)3-8)6-15-9(4-13)5-14/h1-3,9,13-14H,4-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0391 kcal/mol

Physical Properties
Molecular Weight: 218.199 g/mol	logS: -1.68596	SlogP: 1.101	Reactive groups: 0

Topological Properties
Globularity: 0.107382	Sterimol/B1: 2.54345	Sterimol/B2: 3.64822	Sterimol/B3: 3.73207
Sterimol/B4: 5.53063	Sterimol/L: 12.2467

Surface and Volume Properties
Accessible surface: 416.013	Positive charged surface: 273.341	Negative charged surface: 142.672	Volume: 190.125
Hydrophobic surface: 328.592	Hydrophilic surface: 87.421

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.