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MMsINC code: MMs02494542

Type: Ionized
Formula: C₂₄H₃₄NO₄+

SMILES:

O(CC)c1ccc(cc1)CC([NH+](CCCCOC(=O)c1ccc(O)cc1)CC)C

InChI:

InChI=1/C24H33NO4/c1-4-25(19(3)18-20-8-14-23(15-9-20)28-5-2)16-6-7-17-29-24(27)21-10-12-22(26)13-11-21/h8-15,19,26H,4-7,16-18H2,1-3H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3795 kcal/mol

Physical Properties
Molecular Weight: 400.539 g/mol	logS: -4.54308	SlogP: 3.26387	Reactive groups: 0

Topological Properties
Globularity: 0.0858919	Sterimol/B1: 2.32963	Sterimol/B2: 2.7714	Sterimol/B3: 5.95431
Sterimol/B4: 11.4468	Sterimol/L: 18.4307

Surface and Volume Properties
Accessible surface: 756.999	Positive charged surface: 519.679	Negative charged surface: 237.319	Volume: 425.75
Hydrophobic surface: 598.436	Hydrophilic surface: 158.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02494541
NCID-ZINC05758245