MMsINC Database Search


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MMsINC code: MMs03343577

Type: Ionized
Formula: C₁₇H₂₈NO₂+

SMILES:

O(Cc1ccccc1)CC(O)C[NH+](C)C1CCCCC1

InChI:

InChI=1/C17H27NO2/c1-18(16-10-6-3-7-11-16)12-17(19)14-20-13-15-8-4-2-5-9-15/h2,4-5,8-9,16-17,19H,3,6-7,10-14H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7616 kcal/mol

Physical Properties
Molecular Weight: 278.416 g/mol	logS: -2.64318	SlogP: 1.6779	Reactive groups: 0

Topological Properties
Globularity: 0.0638351	Sterimol/B1: 2.01542	Sterimol/B2: 3.22517	Sterimol/B3: 3.96504
Sterimol/B4: 7.25102	Sterimol/L: 17.4689

Surface and Volume Properties
Accessible surface: 574.939	Positive charged surface: 446.207	Negative charged surface: 128.731	Volume: 306.125
Hydrophobic surface: 518.745	Hydrophilic surface: 56.194

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03343576
PUBCHEM-ZINC05674908