MMsINC Database Search


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MMsINC code: MMs00306482

Type: Ionized
Formula: C₁₆H₂₁N₂O₅+

SMILES:

Oc1ccc(cc1)C1N(CC[NH2+]CCO)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C16H20N2O5/c1-10(20)13-14(11-2-4-12(21)5-3-11)18(16(23)15(13)22)8-6-17-7-9-19/h2-5,13-14,17,19,21H,6-9H2,1H3/p+1/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1962 kcal/mol

Physical Properties
Molecular Weight: 321.353 g/mol	logS: -1.17846	SlogP: -1.299	Reactive groups: 0

Topological Properties
Globularity: 0.110096	Sterimol/B1: 3.48872	Sterimol/B2: 4.07297	Sterimol/B3: 5.06606
Sterimol/B4: 7.28046	Sterimol/L: 15.0612

Surface and Volume Properties
Accessible surface: 564.105	Positive charged surface: 377.057	Negative charged surface: 187.047	Volume: 303.125
Hydrophobic surface: 330.642	Hydrophilic surface: 233.463

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00306475
ASINEX-ZINC04127481