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MMsINC code: MMs02650230

Type: Ionized
Formula: C₁₇H₂₂NO₄-

SMILES:

O(C)c1ccc(cc1)CCNC(=O)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C17H23NO4/c1-22-13-8-6-12(7-9-13)10-11-18-16(19)14-4-2-3-5-15(14)17(20)21/h6-9,14-15H,2-5,10-11H2,1H3,(H,18,19)(H,20,21)/p-1/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6227 kcal/mol

Physical Properties
Molecular Weight: 304.366 g/mol	logS: -2.99493	SlogP: 0.91017	Reactive groups: 0

Topological Properties
Globularity: 0.0511961	Sterimol/B1: 2.81438	Sterimol/B2: 3.99694	Sterimol/B3: 4.02469
Sterimol/B4: 5.12853	Sterimol/L: 17.7185

Surface and Volume Properties
Accessible surface: 562.571	Positive charged surface: 391.934	Negative charged surface: 170.637	Volume: 300.625
Hydrophobic surface: 465.841	Hydrophilic surface: 96.73

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02650229
PUBCHEM-ZINC00282748