MMsINC Database Search


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MMsINC code: MMs00349304

Type: Tautomer
Formula: C₁₇H₂₂N₂O₅

SMILES:

O(C)c1cc(ccc1)C1N(CCNCCO)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/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1186 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -1.61518	SlogP: 0.0302	Reactive groups: 0

Topological Properties
Globularity: 0.125547	Sterimol/B1: 3.69903	Sterimol/B2: 3.88048	Sterimol/B3: 5.5756
Sterimol/B4: 7.43683	Sterimol/L: 14.7554

Surface and Volume Properties
Accessible surface: 569.332	Positive charged surface: 407.692	Negative charged surface: 161.64	Volume: 312.25
Hydrophobic surface: 380.947	Hydrophilic surface: 188.385

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs00349303
ASINEX-ZINC04535644