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MMsINC code: MMs00570785

Type: Ionized
Formula: C₁₉H₂₈NO₃+

SMILES:

O(C(=O)C(CC)(CO)c1ccccc1)C1CC2[NH+](C(C1)CC2)C

InChI:

InChI=1/C19H27NO3/c1-3-19(13-21,14-7-5-4-6-8-14)18(22)23-17-11-15-9-10-16(12-17)20(15)2/h4-8,15-17,21H,3,9-13H2,1-2H3/p+1/t15-,16+,17+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5221 kcal/mol

Physical Properties
Molecular Weight: 318.437 g/mol	logS: -3.19535	SlogP: 1.078	Reactive groups: 0

Topological Properties
Globularity: 0.159435	Sterimol/B1: 2.48539	Sterimol/B2: 3.51786	Sterimol/B3: 5.81889
Sterimol/B4: 6.53627	Sterimol/L: 15.7336

Surface and Volume Properties
Accessible surface: 558.397	Positive charged surface: 406.869	Negative charged surface: 151.529	Volume: 332.375
Hydrophobic surface: 445.483	Hydrophilic surface: 112.914

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs00570784
CHEMBLOCK-ZINC04698309