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MMsINC code: MMs00349295

Type: Tautomer
Formula: C₁₇H₂₂N₂O₅

SMILES:

O(C)c1cc(ccc1)C\1N(CCNCCO)C(=O)C(=O)/C/1=C(/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/h3-5,10,15,18,20-21H,6-9H2,1-2H3/b14-11-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8026 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -1.71684	SlogP: 0.657	Reactive groups: 1

Topological Properties
Globularity: 0.137769	Sterimol/B1: 2.431	Sterimol/B2: 4.43588	Sterimol/B3: 6.45396
Sterimol/B4: 7.85908	Sterimol/L: 14.8463

Surface and Volume Properties
Accessible surface: 590.609	Positive charged surface: 407.957	Negative charged surface: 182.652	Volume: 317
Hydrophobic surface: 397.345	Hydrophilic surface: 193.264

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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Parent related molecule:

MMs00349293
ASINEX-ZINC04535641