MMsINC Database Search


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MMsINC code: MMs02237432

Type: Neutral
Formula: C₁₃H₁₆N₂O₅

SMILES:

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

InChI:

InChI=1/C13H16N2O5/c14-9(6-8-4-2-1-3-5-8)12(18)15-10(13(19)20)7-11(16)17/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9896 kcal/mol

Physical Properties
Molecular Weight: 280.28 g/mol	logS: -1.15744	SlogP: -0.39953	Reactive groups: 0

Topological Properties
Globularity: 0.103896	Sterimol/B1: 2.85901	Sterimol/B2: 3.99934	Sterimol/B3: 4.57152
Sterimol/B4: 5.05528	Sterimol/L: 14.323

Surface and Volume Properties
Accessible surface: 505.518	Positive charged surface: 293.483	Negative charged surface: 212.035	Volume: 252.125
Hydrophobic surface: 257.947	Hydrophilic surface: 247.571

Pharmacophoric Properties
Hydrogen bond donors: 6	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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Ions/Tautomers related molecules

MMs02237433
NCID-ZINC01579641