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MMsINC code: MMs02616631

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5737 kcal/mol

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

Topological Properties
Globularity: 0.0847672	Sterimol/B1: 3.39128	Sterimol/B2: 3.84221	Sterimol/B3: 4.53982
Sterimol/B4: 6.88681	Sterimol/L: 14.8052

Surface and Volume Properties
Accessible surface: 581.439	Positive charged surface: 368.7	Negative charged surface: 212.738	Volume: 295
Hydrophobic surface: 406.432	Hydrophilic surface: 175.007

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

MMs02616632
PEPTECH-ZINC02529151