MMsINC Database Search


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MMsINC code: MMs02468598

Type: Neutral
Formula: C₁₄H₁₄F₃NO₃

SMILES:

FC(F)(F)c1cc(NC(=O)CCC(=O)CC(=O)C)ccc1

InChI:

InChI=1/C14H14F3NO3/c1-9(19)7-12(20)5-6-13(21)18-11-4-2-3-10(8-11)14(15,16)17/h2-4,8H,5-7H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0958 kcal/mol

Physical Properties
Molecular Weight: 301.264 g/mol	logS: -2.95934	SlogP: 3.2838	Reactive groups: 1

Topological Properties
Globularity: 0.0207639	Sterimol/B1: 2.90096	Sterimol/B2: 3.30592	Sterimol/B3: 3.53553
Sterimol/B4: 4.46615	Sterimol/L: 18.1991

Surface and Volume Properties
Accessible surface: 526.254	Positive charged surface: 274.178	Negative charged surface: 252.076	Volume: 256.125
Hydrophobic surface: 315.866	Hydrophilic surface: 210.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02468599 NCID-ZINC05500612	MMs02468600 NCID-ZINC05500612	MMs02468602 NCID-ZINC05500612
MMs02468601 NCID-ZINC05500612