MMsINC Database Search


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MMsINC code: MMs01461733

Type: Neutral
Formula: C₁₈H₁₀F₂O₅

SMILES:

Fc1cc(ccc1F)C(=O)COC(=O)C=1Oc2c(cccc2)C(=O)C=1

InChI:

InChI=1/C18H10F2O5/c19-12-6-5-10(7-13(12)20)15(22)9-24-18(23)17-8-14(21)11-3-1-2-4-16(11)25-17/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9183 kcal/mol

Physical Properties
Molecular Weight: 344.269 g/mol	logS: -5.87797	SlogP: 2.8499	Reactive groups: 1

Topological Properties
Globularity: 0.00172898	Sterimol/B1: 2.30108	Sterimol/B2: 2.30201	Sterimol/B3: 3.50151
Sterimol/B4: 5.90648	Sterimol/L: 18.5719

Surface and Volume Properties
Accessible surface: 562.112	Positive charged surface: 262.715	Negative charged surface: 299.396	Volume: 283.375
Hydrophobic surface: 441.303	Hydrophilic surface: 120.809

Pharmacophoric Properties
Hydrogen bond donors: 0	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.