MMsINC Database Search


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MMsINC code: MMs02914654

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O(C)c1ccc(cc1)CC(=O)N1CCCCC1CC

InChI:

InChI=1/C16H23NO2/c1-3-14-6-4-5-11-17(14)16(18)12-13-7-9-15(19-2)10-8-13/h7-10,14H,3-6,11-12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4488 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -2.82	SlogP: 3.02877	Reactive groups: 0

Topological Properties
Globularity: 0.0927132	Sterimol/B1: 2.4231	Sterimol/B2: 3.55751	Sterimol/B3: 3.70917
Sterimol/B4: 7.56519	Sterimol/L: 15.4735

Surface and Volume Properties
Accessible surface: 515.291	Positive charged surface: 398.637	Negative charged surface: 116.653	Volume: 277.25
Hydrophobic surface: 470.333	Hydrophilic surface: 44.958

Pharmacophoric Properties
Hydrogen bond donors: 0	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.