MMsINC Database Search


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MMsINC code: MMs01463664

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)C)CC(=O)NC1CCCC1

InChI:

InChI=1/C17H22N2O4/c1-12(18-16(21)13-7-3-2-4-8-13)17(22)23-11-15(20)19-14-9-5-6-10-14/h2-4,7-8,12,14H,5-6,9-11H2,1H3,(H,18,21)(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.256 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.39488	SlogP: 1.4069	Reactive groups: 0

Topological Properties
Globularity: 0.0293076	Sterimol/B1: 2.17378	Sterimol/B2: 2.43725	Sterimol/B3: 4.64827
Sterimol/B4: 6.39698	Sterimol/L: 20.1655

Surface and Volume Properties
Accessible surface: 615.638	Positive charged surface: 399.586	Negative charged surface: 216.052	Volume: 309.875
Hydrophobic surface: 484.498	Hydrophilic surface: 131.14

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.