MMsINC Database Search


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MMsINC code: MMs00306475

Type: Neutral
Formula: C₁₆H₂₀N₂O₅

SMILES:

Oc1ccc(cc1)C1N(CCNCCO)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C16H20N2O5/c1-10(20)13-14(11-2-4-12(21)5-3-11)18(16(23)15(13)22)8-6-17-7-9-19/h2-5,13-14,17,19,21H,6-9H2,1H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4292 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -1.20285	SlogP: -0.2728	Reactive groups: 0

Topological Properties
Globularity: 0.140209	Sterimol/B1: 2.49991	Sterimol/B2: 2.77665	Sterimol/B3: 5.49741
Sterimol/B4: 9.67861	Sterimol/L: 14.2607

Surface and Volume Properties
Accessible surface: 573.233	Positive charged surface: 370.687	Negative charged surface: 202.546	Volume: 300.625
Hydrophobic surface: 347.707	Hydrophilic surface: 225.526

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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