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MMsINC code: MMs02352533

Type: Ionized
Formula: C₂₃H₃₀NO₄+

SMILES:

O(CC(O)C[NH+]1CCC(O)(CC1)c1ccccc1)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C23H29NO4/c1-2-22(26)18-8-10-21(11-9-18)28-17-20(25)16-24-14-12-23(27,13-15-24)19-6-4-3-5-7-19/h3-11,20,25,27H,2,12-17H2,1H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6337 kcal/mol

Physical Properties
Molecular Weight: 384.496 g/mol	logS: -3.738	SlogP: 1.897	Reactive groups: 0

Topological Properties
Globularity: 0.021668	Sterimol/B1: 2.68853	Sterimol/B2: 3.57549	Sterimol/B3: 4.11452
Sterimol/B4: 4.88757	Sterimol/L: 23.7702

Surface and Volume Properties
Accessible surface: 707.195	Positive charged surface: 489.947	Negative charged surface: 217.247	Volume: 393.25
Hydrophobic surface: 573.132	Hydrophilic surface: 134.063

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02352532
NCID-ZINC01729450