MMsINC Database Search


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MMsINC code: MMs02121737

Type: Neutral
Formula: C₁₅H₁₄F₃NO₆

SMILES:

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

InChI:

InChI=1/C15H14F3NO6/c1-4-7-14(12(20)24-2,13(21)25-3)10-6-5-9(15(16,17)18)8-11(10)19(22)23/h4-6,8H,1,7H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.597 kcal/mol

Physical Properties
Molecular Weight: 361.272 g/mol	logS: -4.8372	SlogP: 3.085	Reactive groups: 0

Topological Properties
Globularity: 0.34248	Sterimol/B1: 2.46513	Sterimol/B2: 3.06239	Sterimol/B3: 5.80025
Sterimol/B4: 9.19447	Sterimol/L: 13.3393

Surface and Volume Properties
Accessible surface: 532.13	Positive charged surface: 273.757	Negative charged surface: 258.373	Volume: 286.875
Hydrophobic surface: 312.48	Hydrophilic surface: 219.65

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.