MMsINC Database Search


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MMsINC code: MMs02672560

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O(C(=O)C1CCCCC1NC(=O)c1ccccc1)CC

InChI:

InChI=1/C16H21NO3/c1-2-20-16(19)13-10-6-7-11-14(13)17-15(18)12-8-4-3-5-9-12/h3-5,8-9,13-14H,2,6-7,10-11H2,1H3,(H,17,18)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4861 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -3.29224	SlogP: 2.5383	Reactive groups: 0

Topological Properties
Globularity: 0.0890121	Sterimol/B1: 2.47663	Sterimol/B2: 3.35108	Sterimol/B3: 3.5872
Sterimol/B4: 9.82378	Sterimol/L: 14.0475

Surface and Volume Properties
Accessible surface: 537.433	Positive charged surface: 360.517	Negative charged surface: 176.916	Volume: 279.625
Hydrophobic surface: 464.58	Hydrophilic surface: 72.853

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.