MMsINC Database Search


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MMsINC code: MMs00336332

Type: Neutral
Formula: C₁₈H₁₈FNO

SMILES:

Fc1ccc(cc1)C1Nc2c(C3OCCCC13)cccc2

InChI:

InChI=1/C18H18FNO/c19-13-9-7-12(8-10-13)17-15-5-3-11-21-18(15)14-4-1-2-6-16(14)20-17/h1-2,4,6-10,15,17-18,20H,3,5,11H2/t15-,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7117 kcal/mol

Physical Properties
Molecular Weight: 283.346 g/mol	logS: -4.13797	SlogP: 4.6512	Reactive groups: 0

Topological Properties
Globularity: 0.101911	Sterimol/B1: 3.45702	Sterimol/B2: 3.60125	Sterimol/B3: 3.82961
Sterimol/B4: 6.83228	Sterimol/L: 14.3779

Surface and Volume Properties
Accessible surface: 496.649	Positive charged surface: 309.668	Negative charged surface: 186.981	Volume: 274.875
Hydrophobic surface: 478.337	Hydrophilic surface: 18.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.