PUBCHEM-ZINC04530274

MMsINC code: MMs03129400

• 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)=117.344 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: 0.109274
• Sterimol/B1: 2.38178
• Sterimol/B2: 3.00285
• Sterimol/B3: 3.96581
• Sterimol/B4: 8.68565
• Sterimol/L: 14.8359

Surface and Volume Properties

• Accessible surface: 547.688
• Positive charged surface: 345.631
• Negative charged surface: 202.057
• Volume: 302.5
• Hydrophobic surface: 277.08
• Hydrophilic surface: 270.608

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