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MMsINC code: MMs02147517

Type: Ionized
Formula: C₁₇H₂₂NO₅-

SMILES:

O(C(C)(C)C)C1CC(N(C1)C(OCc1ccccc1)=O)C(=O)[O-]

InChI:

InChI=1/C17H23NO5/c1-17(2,3)23-13-9-14(15(19)20)18(10-13)16(21)22-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)/p-1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1823 kcal/mol

Physical Properties
Molecular Weight: 320.365 g/mol	logS: -3.23301	SlogP: 1.5975	Reactive groups: 0

Topological Properties
Globularity: 0.121634	Sterimol/B1: 3.37695	Sterimol/B2: 3.46796	Sterimol/B3: 4.22518
Sterimol/B4: 8.27635	Sterimol/L: 14.3392

Surface and Volume Properties
Accessible surface: 596.578	Positive charged surface: 365.378	Negative charged surface: 231.2	Volume: 312.375
Hydrophobic surface: 429.569	Hydrophilic surface: 167.009

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

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:

MMs02147516
MAYBRIDGE-ZINC00399120