MMsINC Database Search


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MMsINC code: MMs00813640

Type: Ionized
Formula: C₁₇H₂₈NO₃+

SMILES:

O1CC[NH+](CC1)CC(O)COc1cc(C)c(cc1)C(C)C

InChI:

InChI=1/C17H27NO3/c1-13(2)17-5-4-16(10-14(17)3)21-12-15(19)11-18-6-8-20-9-7-18/h4-5,10,13,15,19H,6-9,11-12H2,1-3H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0745 kcal/mol

Physical Properties
Molecular Weight: 294.415 g/mol	logS: -3.37598	SlogP: 0.77322	Reactive groups: 0

Topological Properties
Globularity: 0.0405651	Sterimol/B1: 2.39091	Sterimol/B2: 3.34868	Sterimol/B3: 3.9242
Sterimol/B4: 6.13015	Sterimol/L: 18.0341

Surface and Volume Properties
Accessible surface: 593.27	Positive charged surface: 462.456	Negative charged surface: 130.814	Volume: 316.375
Hydrophobic surface: 487.171	Hydrophilic surface: 106.099

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

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Parent related molecule:

MMs00813639
CHEMBRIDGE-ZINC04950544