MMsINC Database Search


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MMsINC code: MMs00263162

Type: Neutral
Formula: C₁₄H₁₉F₂NO

SMILES:

Fc1cc(F)ccc1NC(=O)C(CCCC)CC

InChI:

InChI=1/C14H19F2NO/c1-3-5-6-10(4-2)14(18)17-13-8-7-11(15)9-12(13)16/h7-10H,3-6H2,1-2H3,(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9759 kcal/mol

Physical Properties
Molecular Weight: 255.308 g/mol	logS: -4.64871	SlogP: 4.1197	Reactive groups: 0

Topological Properties
Globularity: 0.102738	Sterimol/B1: 2.14062	Sterimol/B2: 3.31735	Sterimol/B3: 4.19493
Sterimol/B4: 8.77209	Sterimol/L: 13.9194

Surface and Volume Properties
Accessible surface: 502.002	Positive charged surface: 310.514	Negative charged surface: 191.489	Volume: 250.25
Hydrophobic surface: 433.761	Hydrophilic surface: 68.241

Pharmacophoric Properties
Hydrogen bond donors: 1	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.