MMsINC Database Search


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MMsINC code: MMs00800250

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O(CC(C)C)c1ccc(cc1)C(=O)NC1CCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5919 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -3.26806	SlogP: 3.3938	Reactive groups: 0

Topological Properties
Globularity: 0.0423454	Sterimol/B1: 2.3324	Sterimol/B2: 3.11157	Sterimol/B3: 3.92482
Sterimol/B4: 6.60726	Sterimol/L: 17.0794

Surface and Volume Properties
Accessible surface: 544.867	Positive charged surface: 378.104	Negative charged surface: 166.763	Volume: 280.125
Hydrophobic surface: 466.233	Hydrophilic surface: 78.634

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.