MMsINC Database Search


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MMsINC code: MMs00541759

Type: Neutral
Formula: C₁₀H₁₁F₃N₂O₃

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NCC(O)C)cc1

InChI:

InChI=1/C10H11F3N2O3/c1-6(16)5-14-8-3-2-7(10(11,12)13)4-9(8)15(17)18/h2-4,6,14,16H,5H2,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6595 kcal/mol

Physical Properties
Molecular Weight: 264.203 g/mol	logS: -3.15279	SlogP: 2.7178	Reactive groups: 0

Topological Properties
Globularity: 0.0351983	Sterimol/B1: 2.47996	Sterimol/B2: 3.02086	Sterimol/B3: 3.03825
Sterimol/B4: 6.24481	Sterimol/L: 13.5602

Surface and Volume Properties
Accessible surface: 445.187	Positive charged surface: 192.165	Negative charged surface: 253.022	Volume: 207.875
Hydrophobic surface: 194.14	Hydrophilic surface: 251.047

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.