MMsINC Database Search


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MMsINC code: MMs03267644

Type: Neutral
Formula: C₁₃H₁₂F₃NO₄

SMILES:

FC(F)(F)Oc1cc(ccc1)CNC(=O)C1CC1C(O)=O

InChI:

InChI=1/C13H12F3NO4/c14-13(15,16)21-8-3-1-2-7(4-8)6-17-11(18)9-5-10(9)12(19)20/h1-4,9-10H,5-6H2,(H,17,18)(H,19,20)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5916 kcal/mol

Physical Properties
Molecular Weight: 303.236 g/mol	logS: -2.57975	SlogP: 2.6084	Reactive groups: 0

Topological Properties
Globularity: 0.069502	Sterimol/B1: 2.43325	Sterimol/B2: 3.26033	Sterimol/B3: 3.45329
Sterimol/B4: 6.26297	Sterimol/L: 14.632

Surface and Volume Properties
Accessible surface: 505.151	Positive charged surface: 246.846	Negative charged surface: 258.305	Volume: 248
Hydrophobic surface: 238.356	Hydrophilic surface: 266.795

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03267645
PUBCHEM-ZINC05428604