MMsINC Database Search


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MMsINC code: MMs03961634

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O1CCN(CC1)c1ccc(cc1NC(=O)CCC)C(OC)=O

InChI:

InChI=1/C16H22N2O4/c1-3-4-15(19)17-13-11-12(16(20)21-2)5-6-14(13)18-7-9-22-10-8-18/h5-6,11H,3-4,7-10H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.501 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -2.91194	SlogP: 2.0484	Reactive groups: 0

Topological Properties
Globularity: 0.0876708	Sterimol/B1: 2.59516	Sterimol/B2: 3.56486	Sterimol/B3: 3.67689
Sterimol/B4: 9.85948	Sterimol/L: 15.1385

Surface and Volume Properties
Accessible surface: 581.458	Positive charged surface: 456.197	Negative charged surface: 125.26	Volume: 298.125
Hydrophobic surface: 462.551	Hydrophilic surface: 118.907

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.