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MMsINC code: MMs00554832

Type: Ionized
Formula: C₂₁H₂₇N₂O₅+

SMILES:

O1CC[NH+](CC1)Cc1[nH]c(C(OCc2ccccc2)=O)c(C)c1C(OCC)=O

InChI:

InChI=1/C21H26N2O5/c1-3-27-20(24)18-15(2)19(21(25)28-14-16-7-5-4-6-8-16)22-17(18)13-23-9-11-26-12-10-23/h4-8,22H,3,9-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8094 kcal/mol

Physical Properties
Molecular Weight: 387.456 g/mol	logS: -3.29152	SlogP: 1.80472	Reactive groups: 0

Topological Properties
Globularity: 0.0757366	Sterimol/B1: 2.37367	Sterimol/B2: 2.90526	Sterimol/B3: 5.43003
Sterimol/B4: 8.73205	Sterimol/L: 17.3053

Surface and Volume Properties
Accessible surface: 685.792	Positive charged surface: 505.518	Negative charged surface: 180.273	Volume: 380
Hydrophobic surface: 564.974	Hydrophilic surface: 120.818

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00554831
CHEMBLOCK-ZINC04523598