MMsINC Database Search


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MMsINC code: MMs00168117

Type: Neutral
Formula: C₁₅H₁₉F₂NO

SMILES:

Fc1c(F)c(ccc1C(=O)N1CCCCC1CC)C

InChI:

InChI=1/C15H19F2NO/c1-3-11-6-4-5-9-18(11)15(19)12-8-7-10(2)13(16)14(12)17/h7-8,11H,3-6,9H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.678 kcal/mol

Physical Properties
Molecular Weight: 267.319 g/mol	logS: -3.45858	SlogP: 3.67792	Reactive groups: 0

Topological Properties
Globularity: 0.0711693	Sterimol/B1: 2.55327	Sterimol/B2: 2.74895	Sterimol/B3: 3.34398
Sterimol/B4: 6.64031	Sterimol/L: 13.7424

Surface and Volume Properties
Accessible surface: 477.27	Positive charged surface: 312.865	Negative charged surface: 164.405	Volume: 253.625
Hydrophobic surface: 438.123	Hydrophilic surface: 39.147

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.