MMsINC Database Search


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MMsINC code: MMs01995398

Type: Neutral
Formula: C₁₆H₂₀N₂O₅

SMILES:

O1CCN(CC1)C(CC(=O)Nc1ccc(cc1)C(=O)C)C(O)=O

InChI:

InChI=1/C16H20N2O5/c1-11(19)12-2-4-13(5-3-12)17-15(20)10-14(16(21)22)18-6-8-23-9-7-18/h2-5,14H,6-10H2,1H3,(H,17,20)(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.256 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -1.96637	SlogP: 1.0032	Reactive groups: 0

Topological Properties
Globularity: 0.0956403	Sterimol/B1: 3.64281	Sterimol/B2: 3.77885	Sterimol/B3: 4.0888
Sterimol/B4: 5.5606	Sterimol/L: 15.8765

Surface and Volume Properties
Accessible surface: 557.516	Positive charged surface: 382.946	Negative charged surface: 174.57	Volume: 294.5
Hydrophobic surface: 394.673	Hydrophilic surface: 162.843

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.