MMsINC Database Search


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MMsINC code: MMs00115582

Type: Neutral
Formula: C₁₄H₁₇F₂NO

SMILES:

Fc1cccc(F)c1C(=O)N1C(CCCC1C)C

InChI:

InChI=1/C14H17F2NO/c1-9-5-3-6-10(2)17(9)14(18)13-11(15)7-4-8-12(13)16/h4,7-10H,3,5-6H2,1-2H3/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.622 kcal/mol

Physical Properties
Molecular Weight: 253.292 g/mol	logS: -3.42355	SlogP: 3.3679	Reactive groups: 0

Topological Properties
Globularity: 0.176572	Sterimol/B1: 2.21558	Sterimol/B2: 3.6339	Sterimol/B3: 3.87053
Sterimol/B4: 6.65552	Sterimol/L: 12.2526

Surface and Volume Properties
Accessible surface: 429.906	Positive charged surface: 267.202	Negative charged surface: 162.704	Volume: 231.625
Hydrophobic surface: 386.947	Hydrophilic surface: 42.959

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