MMsINC Database Search


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MMsINC code: MMs00734807

Type: Ionized
Formula: C₂₃H₃₂NO₃+

SMILES:

O1CC[NH+](CC1)CC(C(O)(C(C)C)c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C23H31NO3/c1-18(2)23(25,20-9-11-21(26-3)12-10-20)22(19-7-5-4-6-8-19)17-24-13-15-27-16-14-24/h4-12,18,22,25H,13-17H2,1-3H3/p+1/t22-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.173 kcal/mol

Physical Properties
Molecular Weight: 370.513 g/mol	logS: -3.80594	SlogP: 2.5492	Reactive groups: 0

Topological Properties
Globularity: 0.195917	Sterimol/B1: 2.49317	Sterimol/B2: 3.90967	Sterimol/B3: 5.48545
Sterimol/B4: 10.0991	Sterimol/L: 16.9173

Surface and Volume Properties
Accessible surface: 638.883	Positive charged surface: 485.596	Negative charged surface: 153.287	Volume: 395.5
Hydrophobic surface: 558.575	Hydrophilic surface: 80.308

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

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Parent related molecule:

MMs00734806
CHEMBRIDGE-ZINC02883311