MMsINC Database Search


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MMsINC code: MMs03817631

Type: Neutral
Formula: C₁₆H₂₄N₂O₄

SMILES:

O(CCCNC(CC(=O)Nc1ccc(cc1)CC)C(O)=O)C

InChI:

InChI=1/C16H24N2O4/c1-3-12-5-7-13(8-6-12)18-15(19)11-14(16(20)21)17-9-4-10-22-2/h5-8,14,17H,3-4,9-11H2,1-2H3,(H,18,19)(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1918 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -2.56522	SlogP: 1.65687	Reactive groups: 0

Topological Properties
Globularity: 0.0503723	Sterimol/B1: 2.46831	Sterimol/B2: 4.53361	Sterimol/B3: 4.53746
Sterimol/B4: 7.88901	Sterimol/L: 17.6001

Surface and Volume Properties
Accessible surface: 621.695	Positive charged surface: 454.351	Negative charged surface: 167.344	Volume: 309.125
Hydrophobic surface: 458.094	Hydrophilic surface: 163.601

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.