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MMsINC code: MMs02616629

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

O(C(C)(C)C)C(=O)NC(CCCc1ccccc1)C(O)=O

InChI:

InChI=1/C16H23NO4/c1-16(2,3)21-15(20)17-13(14(18)19)11-7-10-12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3,(H,17,20)(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5422 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -3.36376	SlogP: 2.98717	Reactive groups: 0

Topological Properties
Globularity: 0.084859	Sterimol/B1: 2.41237	Sterimol/B2: 2.87398	Sterimol/B3: 4.82641
Sterimol/B4: 8.55206	Sterimol/L: 14.8055

Surface and Volume Properties
Accessible surface: 582.156	Positive charged surface: 368.598	Negative charged surface: 213.558	Volume: 295
Hydrophobic surface: 407.216	Hydrophilic surface: 174.94

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

MMs02616630
PEPTECH-ZINC02529150