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CHEMBRIDGE-ZINC04982544

MMsINC code: MMs00819042

Type: Ionized
Formula: C₂₂H₂₉N₂O₅+

SMILES:

O1c2cc(ccc2OC1)COCC(O)C[NH+]1CCN(CC1)c1ccccc1OC

InChI:

InChI=1/C22H28N2O5/c1-26-20-5-3-2-4-19(20)24-10-8-23(9-11-24)13-18(25)15-27-14-17-6-7-21-22(12-17)29-16-28-21/h2-7,12,18,25H,8-11,13-16H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.016 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.483 g/mol	logS: -3.04811	SlogP: 0.9729	Reactive groups: 0

Topological Properties
Globularity: 0.0256791	Sterimol/B1: 2.47808	Sterimol/B2: 2.82374	Sterimol/B3: 4.11575
Sterimol/B4: 7.52898	Sterimol/L: 21.0042

Surface and Volume Properties
Accessible surface: 715.474	Positive charged surface: 554.379	Negative charged surface: 161.095	Volume: 395.5
Hydrophobic surface: 599.725	Hydrophilic surface: 115.749

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:

MMs00819041
CHEMBRIDGE-ZINC04982544