PUBCHEM-ZINC04530277

MMsINC code: MMs03129404

• Type: Neutral
• Formula: C₁₅H₂₁NO₈
• SMILES: OC(C(O)C(O)CO)C(O)C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C15H21NO8/c17-7-10(18)11(19)12(20)13(21)14(22)16-9(15(23)24)6-8-4-2-1-3-5-8/h1-5,9-13,17-21H,6-7H2,(H,16,22)(H,23,24)/t9-,10+,11+,12+,13-/m0/s1

Potential Energy
Epot(MMFF94)=113.848 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.332 g/mol
• logS: -0.57562
• SlogP: -2.76563
• Reactive groups: 0

Topological Properties

• Globularity: 0.086859
• Sterimol/B1: 2.43829
• Sterimol/B2: 3.77551
• Sterimol/B3: 4.08665
• Sterimol/B4: 8.86872
• Sterimol/L: 16.3675

Surface and Volume Properties

• Accessible surface: 576.548
• Positive charged surface: 358.264
• Negative charged surface: 218.284
• Volume: 306
• Hydrophobic surface: 289.394
• Hydrophilic surface: 287.154

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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