MMsINC Database Search


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MMsINC code: MMs01227849

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O=C1CCCCC1C(NC(OCC)=O)c1ccccc1

InChI:

InChI=1/C16H21NO3/c1-2-20-16(19)17-15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)18/h3-5,8-9,13,15H,2,6-7,10-11H2,1H3,(H,17,19)/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1437 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -2.97239	SlogP: 3.3286	Reactive groups: 0

Topological Properties
Globularity: 0.114562	Sterimol/B1: 3.40697	Sterimol/B2: 3.78082	Sterimol/B3: 4.27538
Sterimol/B4: 7.4442	Sterimol/L: 13.8353

Surface and Volume Properties
Accessible surface: 516.288	Positive charged surface: 356.897	Negative charged surface: 159.391	Volume: 274.875
Hydrophobic surface: 433.675	Hydrophilic surface: 82.613

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.