PUBCHEM-ZINC06864256

MMsINC code: MMs03882459

• Type: Neutral
• Formula: C₁₇H₂₁NO₅
• SMILES: OC(=O)C1CCCCC1C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C17H21NO5/c19-15(12-8-4-5-9-13(12)16(20)21)18-14(17(22)23)10-11-6-2-1-3-7-11/h1-3,6-7,12-14H,4-5,8-10H2,(H,18,19)(H,20,21)(H,22,23)/t12-,13+,14+/m1/s1

Potential Energy
Epot(MMFF94)=54.2121 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 319.357 g/mol
• logS: -2.67994
• SlogP: 1.68947
• Reactive groups: 0

Topological Properties

• Globularity: 0.188843
• Sterimol/B1: 2.95746
• Sterimol/B2: 3.46328
• Sterimol/B3: 4.33986
• Sterimol/B4: 7.99768
• Sterimol/L: 13.0883

Surface and Volume Properties

• Accessible surface: 537.696
• Positive charged surface: 347.126
• Negative charged surface: 190.571
• Volume: 301.5
• Hydrophobic surface: 372.531
• Hydrophilic surface: 165.165

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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