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MMsINC code: MMs01828564

Type: Ionized
Formula: C₁₈H₂₆NO₃-

SMILES:

O=C(Nc1ccccc1C)CC(C(CCC(C)C)C(=O)[O-])C

InChI:

InChI=1/C18H27NO3/c1-12(2)9-10-15(18(21)22)14(4)11-17(20)19-16-8-6-5-7-13(16)3/h5-8,12,14-15H,9-11H2,1-4H3,(H,19,20)(H,21,22)/p-1/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2366 kcal/mol

Physical Properties
Molecular Weight: 304.41 g/mol	logS: -4.74721	SlogP: 2.76202	Reactive groups: 0

Topological Properties
Globularity: 0.035264	Sterimol/B1: 2.07924	Sterimol/B2: 3.4024	Sterimol/B3: 4.5469
Sterimol/B4: 6.67748	Sterimol/L: 19.002

Surface and Volume Properties
Accessible surface: 606.951	Positive charged surface: 375.888	Negative charged surface: 231.062	Volume: 325.75
Hydrophobic surface: 458.973	Hydrophilic surface: 147.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01828563
IBS-ZINC02306686