MMsINC Database Search


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MMsINC code: MMs00108700

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O(C(=O)C1CCN(CC1)C(=O)c1ccc(NC(=O)C)cc1)C

InChI:

InChI=1/C16H20N2O4/c1-11(19)17-14-5-3-12(4-6-14)15(20)18-9-7-13(8-10-18)16(21)22-2/h3-6,13H,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)=78.9086 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -2.3515	SlogP: 1.6702	Reactive groups: 0

Topological Properties
Globularity: 0.0643208	Sterimol/B1: 3.10734	Sterimol/B2: 3.72696	Sterimol/B3: 4.12219
Sterimol/B4: 6.43893	Sterimol/L: 17.5814

Surface and Volume Properties
Accessible surface: 554.845	Positive charged surface: 393.472	Negative charged surface: 161.373	Volume: 288.75
Hydrophobic surface: 436.062	Hydrophilic surface: 118.783

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.