BACHEM-ZINC04899476

MMsINC code: MMs00484921

• Type: Neutral
• Formula: C₁₆H₂₁NO₅
• SMILES: OC(=O)C(Cc1ccccc1)C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C16H21NO5/c1-10(2)8-13(16(21)22)17-14(18)12(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/t12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=47.7784 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 307.346 g/mol
• logS: -2.90006
• SlogP: 1.54537
• Reactive groups: 0

Topological Properties

• Globularity: 0.066173
• Sterimol/B1: 2.52872
• Sterimol/B2: 2.55028
• Sterimol/B3: 4.34377
• Sterimol/B4: 7.44142
• Sterimol/L: 15.6546

Surface and Volume Properties

• Accessible surface: 548.903
• Positive charged surface: 343.643
• Negative charged surface: 205.26
• Volume: 293.625
• Hydrophobic surface: 335.674
• Hydrophilic surface: 213.229

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1