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IFLAB-ZINC04568710

MMsINC code: MMs02059295

Type: Ionized
Formula: C₂₁H₂₅N₂O₅+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)c1cc(OC)ccc1)c1cc2OCOc2cc1

InChI:

InChI=1/C21H24N2O5/c1-25-17-4-2-3-16(11-17)21(24)22-13-18(23-7-9-26-10-8-23)15-5-6-19-20(12-15)28-14-27-19/h2-6,11-12,18H,7-10,13-14H2,1H3,(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)=105.546 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.44 g/mol	logS: -3.46937	SlogP: 0.9056	Reactive groups: 0

Topological Properties
Globularity: 0.0799491	Sterimol/B1: 3.79143	Sterimol/B2: 3.87129	Sterimol/B3: 4.56122
Sterimol/B4: 8.64964	Sterimol/L: 17.6826

Surface and Volume Properties
Accessible surface: 644.237	Positive charged surface: 492.313	Negative charged surface: 151.924	Volume: 369.875
Hydrophobic surface: 519.338	Hydrophilic surface: 124.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs02059294
IFLAB-ZINC04568710