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ASINEX-ZINC00794620

MMsINC code: MMs00166383

Type: Ionized
Formula: C₁₉H₂₃N₂O₅-

SMILES:

O1CCN(CC1)C(=O)c1ccc(NC(=O)C2CCCCC2C(=O)[O-])cc1

InChI:

InChI=1/C19H24N2O5/c22-17(15-3-1-2-4-16(15)19(24)25)20-14-7-5-13(6-8-14)18(23)21-9-11-26-12-10-21/h5-8,15-16H,1-4,9-12H2,(H,20,22)(H,24,25)/p-1/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4599 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 359.402 g/mol	logS: -3.27066	SlogP: 0.6538	Reactive groups: 0

Topological Properties
Globularity: 0.0516076	Sterimol/B1: 2.87665	Sterimol/B2: 2.99679	Sterimol/B3: 5.84767
Sterimol/B4: 6.02623	Sterimol/L: 18.9754

Surface and Volume Properties
Accessible surface: 599.949	Positive charged surface: 414.2	Negative charged surface: 185.749	Volume: 336.875
Hydrophobic surface: 466.424	Hydrophilic surface: 133.525

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00166382
ASINEX-ZINC00794620