ANALYTICONDISCOVERY-ZINC04235531

MMsINC code: MMs00031455

• Type: Neutral
• Formula: C₂₈H₂₇N₃O₇
• SMILES: O1C2C(OCC2OC(=O)Nc2ccc(Oc3ccccc3)cc2)C(NC(=O)Nc2ccc(cc2)C(=O)C)C1
• InChI: InChI=1/C28H27N3O7/c1-17(32)18-7-9-19(10-8-18)29-27(33)31-23-15-35-26-24(16-36-25(23)26)38-28(34)30-20-11-13-22(14-12-20)37-21-5-3-2-4-6-21/h2-14,23-26H,15-16H2,1H3,(H,30,34)(H2,29,31,33)/t23-,24+,25+,26+/m0/s1

Potential Energy
Epot(MMFF94)=143.992 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 517.538 g/mol
• logS: -6.17938
• SlogP: 4.5865
• Reactive groups: 0

Topological Properties

• Globularity: 0.0187195
• Sterimol/B1: 3.4419
• Sterimol/B2: 4.28926
• Sterimol/B3: 4.35066
• Sterimol/B4: 4.83525
• Sterimol/L: 28.7983

Surface and Volume Properties

• Accessible surface: 861.257
• Positive charged surface: 551.406
• Negative charged surface: 309.851
• Volume: 473.5
• Hydrophobic surface: 681.855
• Hydrophilic surface: 179.402

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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