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MMsINC code: MMs00014578

Type: Neutral
Formula: C₁₅H₁₇N₃O₆

SMILES:

Oc1ccc(cc1)C(NC(=O)N1CCN(CC)C(=O)C1=O)C(O)=O

InChI:

InChI=1/C15H17N3O6/c1-2-17-7-8-18(13(21)12(17)20)15(24)16-11(14(22)23)9-3-5-10(19)6-4-9/h3-6,11,19H,2,7-8H2,1H3,(H,16,24)(H,22,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6452 kcal/mol

Physical Properties
Molecular Weight: 335.316 g/mol	logS: -1.83007	SlogP: 0.0137	Reactive groups: 0

Topological Properties
Globularity: 0.064243	Sterimol/B1: 3.13169	Sterimol/B2: 3.82231	Sterimol/B3: 4.00793
Sterimol/B4: 4.99116	Sterimol/L: 16.7992

Surface and Volume Properties
Accessible surface: 559.2	Positive charged surface: 341.571	Negative charged surface: 217.629	Volume: 293.5
Hydrophobic surface: 301.072	Hydrophilic surface: 258.128

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00014579
ACROSORGANICS-ZINC02569283