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MMsINC code: MMs00014539

Type: Ionized
Formula: C₁₈H₂₀NO₄-

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1c2c(ccc1)cccc2)C(=O)[O-]

InChI:

InChI=1/C18H21NO4/c1-18(2,3)23-17(22)19-15(16(20)21)11-13-9-6-8-12-7-4-5-10-14(12)13/h4-10,15H,11H2,1-3H3,(H,19,22)(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6454 kcal/mol

Physical Properties
Molecular Weight: 314.361 g/mol	logS: -4.7851	SlogP: 2.02547	Reactive groups: 0

Topological Properties
Globularity: 0.153816	Sterimol/B1: 3.30989	Sterimol/B2: 3.71114	Sterimol/B3: 4.13247
Sterimol/B4: 7.93446	Sterimol/L: 14.364

Surface and Volume Properties
Accessible surface: 542.325	Positive charged surface: 315.541	Negative charged surface: 220.691	Volume: 309.875
Hydrophobic surface: 388.209	Hydrophilic surface: 154.116

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00014538
ACROSORGANICS-ZINC02568075