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MMsINC code: MMs03334718

Type: Ionized
Formula: C₁₉H₂₆NO₄+

SMILES:

O(C(=O)c1ccccc1)C1CC2[NH+](C(CC2)C1C(OCCC)=O)C

InChI:

InChI=1/C19H25NO4/c1-3-11-23-19(22)17-15-10-9-14(20(15)2)12-16(17)24-18(21)13-7-5-4-6-8-13/h4-8,14-17H,3,9-12H2,1-2H3/p+1/t14-,15+,16+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1389 kcal/mol

Physical Properties
Molecular Weight: 332.42 g/mol	logS: -3.23673	SlogP: 1.2308	Reactive groups: 0

Topological Properties
Globularity: 0.124985	Sterimol/B1: 2.48957	Sterimol/B2: 3.92881	Sterimol/B3: 4.0797
Sterimol/B4: 9.39383	Sterimol/L: 16.2306

Surface and Volume Properties
Accessible surface: 604.308	Positive charged surface: 429.556	Negative charged surface: 174.752	Volume: 333.125
Hydrophobic surface: 504.306	Hydrophilic surface: 100.002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03334717
PUBCHEM-ZINC05647978