MMsINC Database Search


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MMsINC code: MMs02188598

Type: Neutral
Formula: C₁₇H₂₄NO₃+

SMILES:

O(C(=O)C(O)c1ccccc1)C1CC2[N+](C(C1)CC2)(C)C

InChI:

InChI=1/C17H24NO3/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3/q+1/t13-,14+,15+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.937 kcal/mol

Physical Properties
Molecular Weight: 290.383 g/mol	logS: -2.43634	SlogP: 2.1285	Reactive groups: 0

Topological Properties
Globularity: 0.151923	Sterimol/B1: 2.76177	Sterimol/B2: 4.20599	Sterimol/B3: 4.89961
Sterimol/B4: 5.01308	Sterimol/L: 13.3568

Surface and Volume Properties
Accessible surface: 498.613	Positive charged surface: 353.011	Negative charged surface: 145.602	Volume: 287.875
Hydrophobic surface: 400.707	Hydrophilic surface: 97.906

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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Ions/Tautomers related molecules: no related molecules available.