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MMsINC code: MMs03886683

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccccc1)CCC(O)=O

InChI:

InChI=1/C16H23NO4/c1-16(2,3)21-15(20)17-13(9-10-14(18)19)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1851 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -2.73046	SlogP: 2.98717	Reactive groups: 0

Topological Properties
Globularity: 0.136423	Sterimol/B1: 2.3954	Sterimol/B2: 2.77065	Sterimol/B3: 4.80901
Sterimol/B4: 9.11502	Sterimol/L: 12.5822

Surface and Volume Properties
Accessible surface: 559.193	Positive charged surface: 356.296	Negative charged surface: 202.898	Volume: 293.75
Hydrophobic surface: 385.909	Hydrophilic surface: 173.284

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

MMs03886684
PUBCHEM-ZINC06882727