PUBCHEM-ZINC02556687

MMsINC code: MMs02900506

• Type: Neutral
• Formula: C₁₇H₂₃NO₄
• SMILES: O(Cc1ccccc1)C(=O)NC(CC1CCCCC1)C(O)=O
• InChI: InChI=1/C17H23NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h2,5-6,9-10,13,15H,1,3-4,7-8,11-12H2,(H,18,21)(H,19,20)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=28.9669 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 305.374 g/mol
• logS: -4.60671
• SlogP: 3.6028
• Reactive groups: 0

Topological Properties

• Globularity: 0.0789844
• Sterimol/B1: 3.14939
• Sterimol/B2: 3.4774
• Sterimol/B3: 4.5566
• Sterimol/B4: 7.90325
• Sterimol/L: 15.6568

Surface and Volume Properties

• Accessible surface: 581.589
• Positive charged surface: 382.528
• Negative charged surface: 199.061
• Volume: 302.125
• Hydrophobic surface: 444.721
• Hydrophilic surface: 136.868

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