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MMsINC code: MMs02617150

Type: Ionized
Formula: C₁₉H₂₆NO₄-

SMILES:

O(C(C)(C)C)C(=O)N1CCCC1(CCCc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C19H27NO4/c1-18(2,3)24-17(23)20-14-8-13-19(20,16(21)22)12-7-11-15-9-5-4-6-10-15/h4-6,9-10H,7-8,11-14H2,1-3H3,(H,21,22)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8934 kcal/mol

Physical Properties
Molecular Weight: 332.42 g/mol	logS: -4.0706	SlogP: 2.52887	Reactive groups: 0

Topological Properties
Globularity: 0.175606	Sterimol/B1: 3.21504	Sterimol/B2: 4.07106	Sterimol/B3: 5.31092
Sterimol/B4: 7.05813	Sterimol/L: 14.4383

Surface and Volume Properties
Accessible surface: 596.621	Positive charged surface: 375.363	Negative charged surface: 221.258	Volume: 340.125
Hydrophobic surface: 473.552	Hydrophilic surface: 123.069

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

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:

MMs02617149
PEPTECH-ZINC04241186