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MMsINC code: MMs00014441

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccccc1C)C(O)=O

InChI:

InChI=1/C15H21NO4/c1-10-7-5-6-8-11(10)9-12(13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4087 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -3.12069	SlogP: 2.51539	Reactive groups: 0

Topological Properties
Globularity: 0.154393	Sterimol/B1: 2.50599	Sterimol/B2: 5.38266	Sterimol/B3: 5.65941
Sterimol/B4: 5.92998	Sterimol/L: 13.0036

Surface and Volume Properties
Accessible surface: 528.883	Positive charged surface: 329.209	Negative charged surface: 199.674	Volume: 277.75
Hydrophobic surface: 364.936	Hydrophilic surface: 163.947

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00014442
ACROSORGANICS-ZINC02567261