MMsINC Database Search


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MMsINC code: MMs02788272

Type: Neutral
Formula: C₁₁H₁₀F₃NO₃

SMILES:

FC(F)(F)C1(ON=C(C1)c1ccc(OC)cc1)O

InChI:

InChI=1/C11H10F3NO3/c1-17-8-4-2-7(3-5-8)9-6-10(16,18-15-9)11(12,13)14/h2-5,16H,6H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8595 kcal/mol

Physical Properties
Molecular Weight: 261.199 g/mol	logS: -2.93489	SlogP: 2.4904	Reactive groups: 0

Topological Properties
Globularity: 0.0410082	Sterimol/B1: 2.64848	Sterimol/B2: 3.35132	Sterimol/B3: 3.44717
Sterimol/B4: 5.01414	Sterimol/L: 14.902

Surface and Volume Properties
Accessible surface: 438.187	Positive charged surface: 215.594	Negative charged surface: 222.593	Volume: 209.5
Hydrophobic surface: 245.836	Hydrophilic surface: 192.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.