MMsINC Database Search


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MMsINC code: MMs02767463

Type: Neutral
Formula: C₁₃H₁₆F₃NO₅

SMILES:

FC(F)(F)Oc1ccc(NC2OC(C)C(O)C(O)C2O)cc1

InChI:

InChI=1/C13H16F3NO5/c1-6-9(18)10(19)11(20)12(21-6)17-7-2-4-8(5-3-7)22-13(14,15)16/h2-6,9-12,17-20H,1H3/t6-,9+,10+,11+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.587 kcal/mol

Physical Properties
Molecular Weight: 323.267 g/mol	logS: -2.26247	SlogP: 1.2445	Reactive groups: 0

Topological Properties
Globularity: 0.0976628	Sterimol/B1: 2.13464	Sterimol/B2: 2.37034	Sterimol/B3: 4.73853
Sterimol/B4: 6.66561	Sterimol/L: 14.7132

Surface and Volume Properties
Accessible surface: 508.96	Positive charged surface: 277.036	Negative charged surface: 231.925	Volume: 258.625
Hydrophobic surface: 245.892	Hydrophilic surface: 263.068

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.