MMsINC Database Search


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MMsINC code: MMs02996115

Type: Neutral
Formula: C₁₆H₂₀F₃NO₅

SMILES:

FC(F)(F)C(O)(C(OC)=O)c1ccc(N(CC)C(OC(C)C)=O)cc1

InChI:

InChI=1/C16H20F3NO5/c1-5-20(14(22)25-10(2)3)12-8-6-11(7-9-12)15(23,13(21)24-4)16(17,18)19/h6-10,23H,5H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.34 kcal/mol

Physical Properties
Molecular Weight: 363.332 g/mol	logS: -3.80161	SlogP: 3.7122	Reactive groups: 1

Topological Properties
Globularity: 0.0728307	Sterimol/B1: 2.46446	Sterimol/B2: 3.57925	Sterimol/B3: 3.95343
Sterimol/B4: 7.67815	Sterimol/L: 17.6251

Surface and Volume Properties
Accessible surface: 599.021	Positive charged surface: 365.85	Negative charged surface: 233.171	Volume: 313.25
Hydrophobic surface: 375.914	Hydrophilic surface: 223.107

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.