PUBCHEM-ZINC04530865

MMsINC code: MMs03129684

• Type: Neutral
• Formula: C₁₅H₂₁NO₆
• SMILES: O1C(CO)C(O)C(OC)C(NC(=O)c2ccccc2)C1OC
• InChI: InChI=1/C15H21NO6/c1-20-13-11(15(21-2)22-10(8-17)12(13)18)16-14(19)9-6-4-3-5-7-9/h3-7,10-13,15,17-18H,8H2,1-2H3,(H,16,19)/t10-,11-,12+,13+,15-/m1/s1

Potential Energy
Epot(MMFF94)=97.4574 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 311.334 g/mol
• logS: -1.58342
• SlogP: -0.4755
• Reactive groups: 0

Topological Properties

• Globularity: 0.0918695
• Sterimol/B1: 1.969
• Sterimol/B2: 2.83226
• Sterimol/B3: 4.76635
• Sterimol/B4: 8.9072
• Sterimol/L: 15.8853

Surface and Volume Properties

• Accessible surface: 549.73
• Positive charged surface: 404.859
• Negative charged surface: 144.871
• Volume: 290.125
• Hydrophobic surface: 430.068
• Hydrophilic surface: 119.662

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1