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ASINEX-ZINC00468088

MMsINC code: MMs00136127

Type: Ionized
Formula: C₁₇H₁₉N₂O₆-

SMILES:

O1CCCC1C(=O)Nc1cc(cc(NC(=O)C2OCCC2)c1)C(=O)[O-]

InChI:

InChI=1/C17H20N2O6/c20-15(13-3-1-5-24-13)18-11-7-10(17(22)23)8-12(9-11)19-16(21)14-4-2-6-25-14/h7-9,13-14H,1-6H2,(H,18,20)(H,19,21)(H,22,23)/p-1/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4305 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 347.347 g/mol	logS: -3.40895	SlogP: 0.2851	Reactive groups: 0

Topological Properties
Globularity: 0.0404924	Sterimol/B1: 3.0952	Sterimol/B2: 3.39124	Sterimol/B3: 4.85128
Sterimol/B4: 7.33549	Sterimol/L: 16.9444

Surface and Volume Properties
Accessible surface: 600.028	Positive charged surface: 382.764	Negative charged surface: 217.264	Volume: 312.625
Hydrophobic surface: 403.723	Hydrophilic surface: 196.305

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	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:

MMs00136126
ASINEX-ZINC00468088