MMsINC Database Search


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MMsINC code: MMs00718673

Type: Neutral
Formula: C₁₆H₂₀N₂O₅

SMILES:

O1CCCC1CNC(=O)C(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C16H20N2O5/c1-2-22-16(21)11-5-7-12(8-6-11)18-15(20)14(19)17-10-13-4-3-9-23-13/h5-8,13H,2-4,9-10H2,1H3,(H,17,19)(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7426 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -3.1635	SlogP: 1.097	Reactive groups: 0

Topological Properties
Globularity: 0.0222661	Sterimol/B1: 2.88624	Sterimol/B2: 3.9362	Sterimol/B3: 4.00513
Sterimol/B4: 4.00552	Sterimol/L: 21.4496

Surface and Volume Properties
Accessible surface: 617.427	Positive charged surface: 427.911	Negative charged surface: 189.516	Volume: 301.625
Hydrophobic surface: 448.089	Hydrophilic surface: 169.338

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.