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MMsINC code: MMs00765415

Type: Ionized
Formula: C₂₂H₂₉N₂O₅+

SMILES:

O(C)c1ccccc1N1CC[NH+](CC1)CC(O)COc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C22H28N2O5/c1-27-21-6-4-3-5-20(21)24-13-11-23(12-14-24)15-18(25)16-29-19-9-7-17(8-10-19)22(26)28-2/h3-10,18,25H,11-16H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.679 kcal/mol

Physical Properties
Molecular Weight: 401.483 g/mol	logS: -3.40892	SlogP: 0.6266	Reactive groups: 0

Topological Properties
Globularity: 0.0171673	Sterimol/B1: 2.2873	Sterimol/B2: 2.79295	Sterimol/B3: 4.07258
Sterimol/B4: 7.28677	Sterimol/L: 23.5312

Surface and Volume Properties
Accessible surface: 727.389	Positive charged surface: 556.984	Negative charged surface: 170.405	Volume: 399
Hydrophobic surface: 622.098	Hydrophilic surface: 105.291

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

search links for this molecule:

Parent related molecule:

MMs00765414
CHEMBRIDGE-ZINC04189430