MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00349306

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.062 kcal/mol

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

Topological Properties
Globularity: 0.101982	Sterimol/B1: 3.49072	Sterimol/B2: 3.95524	Sterimol/B3: 4.00349
Sterimol/B4: 9.16835	Sterimol/L: 15.6037

Surface and Volume Properties
Accessible surface: 573.776	Positive charged surface: 401.438	Negative charged surface: 172.337	Volume: 314.625
Hydrophobic surface: 394.151	Hydrophilic surface: 179.625

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

search links for this molecule:

Parent related molecule:

MMs00349303
ASINEX-ZINC04535644