MMsINC Database Search


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MMsINC code: MMs02188180

Type: Ionized
Formula: C₁₇H₂₆NO₃+

SMILES:

O(C(=O)C(O)c1ccccc1)C1CCC([NH+](C)C1C)(C)C

InChI:

InChI=1/C17H25NO3/c1-12-14(10-11-17(2,3)18(12)4)21-16(20)15(19)13-8-6-5-7-9-13/h5-9,12,14-15,19H,10-11H2,1-4H3/p+1/t12-,14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4364 kcal/mol

Physical Properties
Molecular Weight: 292.399 g/mol	logS: -2.97158	SlogP: 1.2029	Reactive groups: 0

Topological Properties
Globularity: 0.394985	Sterimol/B1: 2.28496	Sterimol/B2: 2.74043	Sterimol/B3: 6.17579
Sterimol/B4: 7.33813	Sterimol/L: 11.3853

Surface and Volume Properties
Accessible surface: 499.008	Positive charged surface: 351.739	Negative charged surface: 147.269	Volume: 309.5
Hydrophobic surface: 370.664	Hydrophilic surface: 128.344

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:

MMs02188179
MICROSOURCE-ZINC03872542