MMsINC Database Search


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MMsINC code: MMs00349298

Type: Ionized
Formula: C₁₇H₂₃N₂O₅+

SMILES:

O(C)c1cc(ccc1)C1N(CC[NH2+]CCO)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C17H22N2O5/c1-11(21)14-15(12-4-3-5-13(10-12)24-2)19(17(23)16(14)22)8-6-18-7-9-20/h3-5,10,14-15,18,20H,6-9H2,1-2H3/p+1/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7465 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -1.59079	SlogP: -0.996	Reactive groups: 0

Topological Properties
Globularity: 0.171473	Sterimol/B1: 2.23345	Sterimol/B2: 2.34941	Sterimol/B3: 6.14322
Sterimol/B4: 10.3217	Sterimol/L: 14.9154

Surface and Volume Properties
Accessible surface: 605.657	Positive charged surface: 425.063	Negative charged surface: 180.594	Volume: 322.125
Hydrophobic surface: 418.931	Hydrophilic surface: 186.726

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00349293
ASINEX-ZINC04535641