MMsINC Database Search


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MMsINC code: MMs01408952

Type: Neutral
Formula: C₁₇H₁₅F₃N₂O₅

SMILES:

FC(F)(F)Cn1c(C)c(cc1C)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H15F3N2O5/c1-10-7-14(11(2)21(10)9-17(18,19)20)15(23)8-27-16(24)12-3-5-13(6-4-12)22(25)26/h3-7H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.786 kcal/mol

Physical Properties
Molecular Weight: 384.31 g/mol	logS: -4.70309	SlogP: 4.30144	Reactive groups: 0

Topological Properties
Globularity: 0.0155061	Sterimol/B1: 2.38492	Sterimol/B2: 2.72418	Sterimol/B3: 3.43188
Sterimol/B4: 6.61873	Sterimol/L: 19.7815

Surface and Volume Properties
Accessible surface: 598.974	Positive charged surface: 263.125	Negative charged surface: 335.849	Volume: 316.75
Hydrophobic surface: 356.836	Hydrophilic surface: 242.138

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.