MMsINC Database Search


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MMsINC code: MMs00606803

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O(C)c1ccc(cc1)CC(=O)NC1CCCCC1C

InChI:

InChI=1/C16H23NO2/c1-12-5-3-4-6-15(12)17-16(18)11-13-7-9-14(19-2)10-8-13/h7-10,12,15H,3-6,11H2,1-2H3,(H,17,18)/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9818 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -3.31577	SlogP: 2.93257	Reactive groups: 0

Topological Properties
Globularity: 0.076267	Sterimol/B1: 2.11251	Sterimol/B2: 3.6543	Sterimol/B3: 4.04142
Sterimol/B4: 6.74175	Sterimol/L: 16.5304

Surface and Volume Properties
Accessible surface: 527.852	Positive charged surface: 398.319	Negative charged surface: 129.533	Volume: 277.25
Hydrophobic surface: 467.867	Hydrophilic surface: 59.985

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

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.