MMsINC Database Search


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MMsINC code: MMs03509256

Type: Neutral
Formula: C₁₇H₂₇NO₂

SMILES:

O(C)c1ccc(cc1)CCC(=O)NC(CCCCC)C

InChI:

InChI=1/C17H27NO2/c1-4-5-6-7-14(2)18-17(19)13-10-15-8-11-16(20-3)12-9-15/h8-9,11-12,14H,4-7,10,13H2,1-3H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9781 kcal/mol

Physical Properties
Molecular Weight: 277.408 g/mol	logS: -3.92663	SlogP: 3.71277	Reactive groups: 0

Topological Properties
Globularity: 0.0357231	Sterimol/B1: 2.49004	Sterimol/B2: 2.69156	Sterimol/B3: 3.69157
Sterimol/B4: 8.71195	Sterimol/L: 18.2856

Surface and Volume Properties
Accessible surface: 605.109	Positive charged surface: 449.515	Negative charged surface: 155.594	Volume: 306.375
Hydrophobic surface: 514.796	Hydrophilic surface: 90.313

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.