MMsINC Database Search


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MMsINC code: MMs00119057

Type: Neutral
Formula: C₁₇H₂₅NO₂

SMILES:

O(CC(=O)NC1CCCCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C17H25NO2/c1-14-9-11-16(12-10-14)20-13-17(19)18-15-7-5-3-2-4-6-8-15/h9-12,15H,2-8,13H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.686 kcal/mol

Physical Properties
Molecular Weight: 275.392 g/mol	logS: -4.58333	SlogP: 3.60292	Reactive groups: 0

Topological Properties
Globularity: 0.0480552	Sterimol/B1: 3.57492	Sterimol/B2: 3.71917	Sterimol/B3: 3.92915
Sterimol/B4: 4.16666	Sterimol/L: 17.3736

Surface and Volume Properties
Accessible surface: 557.013	Positive charged surface: 378.967	Negative charged surface: 178.046	Volume: 290.25
Hydrophobic surface: 503.969	Hydrophilic surface: 53.044

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.