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IFLAB-ZINC04568690

MMsINC code: MMs02059275

Type: Ionized
Formula: C₂₁H₂₅N₂O₅+

SMILES:

O1CC[NH+](CC1)C(CNC(OCc1ccccc1)=O)c1cc2OCOc2cc1

InChI:

InChI=1/C21H24N2O5/c24-21(26-14-16-4-2-1-3-5-16)22-13-18(23-8-10-25-11-9-23)17-6-7-19-20(12-17)28-15-27-19/h1-7,12,18H,8-11,13-15H2,(H,22,24)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9893 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.44 g/mol	logS: -3.49581	SlogP: 1.6598	Reactive groups: 0

Topological Properties
Globularity: 0.0735645	Sterimol/B1: 2.45472	Sterimol/B2: 3.76486	Sterimol/B3: 5.33273
Sterimol/B4: 7.95351	Sterimol/L: 17.5715

Surface and Volume Properties
Accessible surface: 657.097	Positive charged surface: 477.934	Negative charged surface: 179.163	Volume: 371.5
Hydrophobic surface: 523.1	Hydrophilic surface: 133.997

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs02059274
IFLAB-ZINC04568690