MMsINC Database Search


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MMsINC code: MMs01280415

Type: Neutral
Formula: C₁₄H₁₇F₃N₂O₂

SMILES:

Fc1c(F)c(F)ccc1NC(=O)CN1CC(OC(C1)C)C

InChI:

InChI=1/C14H17F3N2O2/c1-8-5-19(6-9(2)21-8)7-12(20)18-11-4-3-10(15)13(16)14(11)17/h3-4,8-9H,5-7H2,1-2H3,(H,18,20)/t8-,9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0015 kcal/mol

Physical Properties
Molecular Weight: 302.296 g/mol	logS: -3.3157	SlogP: 2.1516	Reactive groups: 0

Topological Properties
Globularity: 0.0733684	Sterimol/B1: 2.7242	Sterimol/B2: 3.20436	Sterimol/B3: 3.93391
Sterimol/B4: 6.06668	Sterimol/L: 15.8765

Surface and Volume Properties
Accessible surface: 523.224	Positive charged surface: 328.608	Negative charged surface: 194.616	Volume: 263.75
Hydrophobic surface: 433.631	Hydrophilic surface: 89.593

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.