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IFLAB-ZINC04568689

MMsINC code: MMs02059273

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4078 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: 0.210143	Sterimol/B1: 2.56057	Sterimol/B2: 3.61358	Sterimol/B3: 6.61615
Sterimol/B4: 6.73971	Sterimol/L: 15.2466

Surface and Volume Properties
Accessible surface: 609.2	Positive charged surface: 454.69	Negative charged surface: 154.509	Volume: 369.625
Hydrophobic surface: 481.148	Hydrophilic surface: 128.052

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:

MMs02059272
IFLAB-ZINC04568689