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MMsINC code: MMs00014443

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0084 kcal/mol

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

Topological Properties
Globularity: 0.156683	Sterimol/B1: 2.19317	Sterimol/B2: 5.43691	Sterimol/B3: 5.64905
Sterimol/B4: 5.92315	Sterimol/L: 12.8395

Surface and Volume Properties
Accessible surface: 525.329	Positive charged surface: 321.75	Negative charged surface: 203.579	Volume: 276.75
Hydrophobic surface: 363.276	Hydrophilic surface: 162.053

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

MMs00014444
ACROSORGANICS-ZINC02567266