MMsINC Database Search


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MMsINC code: MMs02940468

Type: Neutral
Formula: C₁₄H₁₇F₂NO

SMILES:

Fc1c(F)c(ccc1C(=O)N1CCCCC1C)C

InChI:

InChI=1/C14H17F2NO/c1-9-6-7-11(13(16)12(9)15)14(18)17-8-4-3-5-10(17)2/h6-7,10H,3-5,8H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.945 kcal/mol

Physical Properties
Molecular Weight: 253.292 g/mol	logS: -3.25681	SlogP: 3.28782	Reactive groups: 0

Topological Properties
Globularity: 0.0786564	Sterimol/B1: 2.97324	Sterimol/B2: 3.14706	Sterimol/B3: 4.01916
Sterimol/B4: 4.60628	Sterimol/L: 13.3138

Surface and Volume Properties
Accessible surface: 451.727	Positive charged surface: 291.105	Negative charged surface: 160.622	Volume: 237.375
Hydrophobic surface: 415.321	Hydrophilic surface: 36.406

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.