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MMsINC code: MMs02178739

Type: Ionized
Formula: C₂₄H₃₂NO₄+

SMILES:

O(C(=O)C(Cc1ccccc1)C[NH2+]CC(Cc1ccccc1)C(OCC)=O)CC

InChI:

InChI=1/C24H31NO4/c1-3-28-23(26)21(15-19-11-7-5-8-12-19)17-25-18-22(24(27)29-4-2)16-20-13-9-6-10-14-20/h5-14,21-22,25H,3-4,15-18H2,1-2H3/p+1/t21-,22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8218 kcal/mol

Physical Properties
Molecular Weight: 398.523 g/mol	logS: -3.97555	SlogP: 2.39374	Reactive groups: 0

Topological Properties
Globularity: 0.0917073	Sterimol/B1: 2.46584	Sterimol/B2: 2.48804	Sterimol/B3: 5.40165
Sterimol/B4: 9.70783	Sterimol/L: 16.8959

Surface and Volume Properties
Accessible surface: 714.834	Positive charged surface: 487.735	Negative charged surface: 227.099	Volume: 419
Hydrophobic surface: 619.607	Hydrophilic surface: 95.227

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02178738
MDPI-ZINC03845416