MMsINC Database Search


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MMsINC code: MMs02824077

Type: Neutral
Formula: C₁₇H₂₆FNO₂

SMILES:

Fc1ccc(cc1)CNC(C(C)C)CCCCCC(O)=O

InChI:

InChI=1/C17H26FNO2/c1-13(2)16(6-4-3-5-7-17(20)21)19-12-14-8-10-15(18)11-9-14/h8-11,13,16,19H,3-7,12H2,1-2H3,(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2396 kcal/mol

Physical Properties
Molecular Weight: 295.398 g/mol	logS: -3.1494	SlogP: 4.2414	Reactive groups: 0

Topological Properties
Globularity: 0.0775151	Sterimol/B1: 1.969	Sterimol/B2: 3.4252	Sterimol/B3: 4.78457
Sterimol/B4: 9.29335	Sterimol/L: 16.1218

Surface and Volume Properties
Accessible surface: 590.126	Positive charged surface: 385.101	Negative charged surface: 205.024	Volume: 307.25
Hydrophobic surface: 441.512	Hydrophilic surface: 148.614

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.