MMsINC Database Search


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MMsINC code: MMs00448888

Type: Neutral
Formula: C₇H₁₀F₃NO₃

SMILES:

FC(F)(F)C(=O)NC(C(C)C)C(O)=O

InChI:

InChI=1/C7H10F3NO3/c1-3(2)4(5(12)13)11-6(14)7(8,9)10/h3-4H,1-2H3,(H,11,14)(H,12,13)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0354 kcal/mol

Physical Properties
Molecular Weight: 213.155 g/mol	logS: -1.57269	SlogP: 1.194	Reactive groups: 0

Topological Properties
Globularity: 0.18955	Sterimol/B1: 2.23823	Sterimol/B2: 2.26897	Sterimol/B3: 4.44009
Sterimol/B4: 5.34602	Sterimol/L: 10.9226

Surface and Volume Properties
Accessible surface: 368.516	Positive charged surface: 165.842	Negative charged surface: 202.674	Volume: 163.375
Hydrophobic surface: 110.287	Hydrophilic surface: 258.229

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00448889
AURORAFEINCHEMIE-ZINC01732851