MMsINC Database Search


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MMsINC code: MMs01754258

Type: Neutral
Formula: C₁₃H₉F₄NO

SMILES:

Fc1c(Oc2c(cccc2C)C)c(F)c(F)nc1F

InChI:

InChI=1/C13H9F4NO/c1-6-4-3-5-7(2)10(6)19-11-8(14)12(16)18-13(17)9(11)15/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1792 kcal/mol

Physical Properties
Molecular Weight: 271.213 g/mol	logS: -4.03283	SlogP: 4.04714	Reactive groups: 0

Topological Properties
Globularity: 0.137382	Sterimol/B1: 2.16857	Sterimol/B2: 2.44468	Sterimol/B3: 4.2475
Sterimol/B4: 7.08376	Sterimol/L: 11.5995

Surface and Volume Properties
Accessible surface: 421.657	Positive charged surface: 196.855	Negative charged surface: 224.802	Volume: 217.75
Hydrophobic surface: 371.558	Hydrophilic surface: 50.099

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.