MMsINC Database Search


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MMsINC code: MMs03167083

Type: Neutral
Formula: C₁₆H₂₂N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)N(CC(=O)NC(C(C)C)C(O)=O)C

InChI:

InChI=1/C16H22N2O5/c1-11(2)14(15(20)21)17-13(19)9-18(3)16(22)23-10-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3,(H,17,19)(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6448 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -2.401	SlogP: 1.7468	Reactive groups: 0

Topological Properties
Globularity: 0.0528694	Sterimol/B1: 2.6357	Sterimol/B2: 3.67426	Sterimol/B3: 4.55557
Sterimol/B4: 5.39687	Sterimol/L: 18.5907

Surface and Volume Properties
Accessible surface: 601.57	Positive charged surface: 409.515	Negative charged surface: 192.055	Volume: 309.625
Hydrophobic surface: 424.476	Hydrophilic surface: 177.094

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03167084
PUBCHEM-ZINC04760561