NCID-ZINC05706746

MMsINC code: MMs02487477

• Type: Neutral
• Formula: C₂₈H₂₇N₃O₆
• SMILES: Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C28H27N3O6/c32-21-12-10-18(11-13-21)14-24(31-28(36)37-17-19-6-2-1-3-7-19)26(33)30-25(27(34)35)15-20-16-29-23-9-5-4-8-22(20)23/h1-13,16,24-25,29,32H,14-15,17H2,(H,30,33)(H,31,36)(H,34,35)/t24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=98.6743 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 501.539 g/mol
• logS: -5.36293
• SlogP: 3.78944
• Reactive groups: 0

Topological Properties

• Globularity: 0.152562
• Sterimol/B1: 2.79974
• Sterimol/B2: 4.37076
• Sterimol/B3: 6.93936
• Sterimol/B4: 9.79214
• Sterimol/L: 18.5527

Surface and Volume Properties

• Accessible surface: 799.295
• Positive charged surface: 462.188
• Negative charged surface: 332.811
• Volume: 467.25
• Hydrophobic surface: 551.807
• Hydrophilic surface: 247.488

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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