MMsINC Database Search


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MMsINC code: MMs01412418

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

O(CC(OCC(=O)NC1CCCCC1)=O)c1ccccc1

InChI:

InChI=1/C16H21NO4/c18-15(17-13-7-3-1-4-8-13)11-21-16(19)12-20-14-9-5-2-6-10-14/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0566 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -3.48714	SlogP: 2.0575	Reactive groups: 1

Topological Properties
Globularity: 0.0213917	Sterimol/B1: 3.10568	Sterimol/B2: 3.25929	Sterimol/B3: 3.42987
Sterimol/B4: 4.61264	Sterimol/L: 19.7891

Surface and Volume Properties
Accessible surface: 579.982	Positive charged surface: 392.16	Negative charged surface: 187.822	Volume: 287
Hydrophobic surface: 480.628	Hydrophilic surface: 99.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.