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MMsINC code: MMs00671174

Type: Ionized
Formula: C₂₀H₂₇N₂O₆+

SMILES:

O1CC[NH+](CC1)CCN1C(C(C(=O)C)=C(O)C1=O)c1cc(OC)ccc1OC

InChI:

InChI=1/C20H26N2O6/c1-13(23)17-18(15-12-14(26-2)4-5-16(15)27-3)22(20(25)19(17)24)7-6-21-8-10-28-11-9-21/h4-5,12,18,24H,6-11H2,1-3H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8672 kcal/mol

Physical Properties
Molecular Weight: 391.444 g/mol	logS: -2.3678	SlogP: -0.0012	Reactive groups: 1

Topological Properties
Globularity: 0.183647	Sterimol/B1: 2.06125	Sterimol/B2: 4.41998	Sterimol/B3: 7.71934
Sterimol/B4: 8.81017	Sterimol/L: 14.3683

Surface and Volume Properties
Accessible surface: 655.177	Positive charged surface: 509.736	Negative charged surface: 145.441	Volume: 375
Hydrophobic surface: 504.878	Hydrophilic surface: 150.299

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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:

MMs00671169
CHEMBRIDGE-ZINC01145120