NANOSIN-ZINC04257861

MMsINC code: MMs02205535

• Type: Neutral
• Formula: C₂₉H₃₁NO₈
• SMILES: O1C2C(OC(OC2)c2ccccc2)C(OC(C(O)=O)C)C(NC(=O)C)C1OCc1cc2c(cc1)cccc2
• InChI: InChI=1/C29H31NO8/c1-17(27(32)33)36-26-24(30-18(2)31)29(34-15-19-12-13-20-8-6-7-11-22(20)14-19)37-23-16-35-28(38-25(23)26)21-9-4-3-5-10-21/h3-14,17,23-26,28-29H,15-16H2,1-2H3,(H,30,31)(H,32,33)/t17-,23-,24-,25-,26+,28+,29+/m0/s1

Potential Energy
Epot(MMFF94)=138.877 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 521.566 g/mol
• logS: -6.27954
• SlogP: 3.9204
• Reactive groups: 0

Topological Properties

• Globularity: 0.209311
• Sterimol/B1: 2.65811
• Sterimol/B2: 6.10055
• Sterimol/B3: 7.45986
• Sterimol/B4: 7.84448
• Sterimol/L: 18.7834

Surface and Volume Properties

• Accessible surface: 779.167
• Positive charged surface: 479.84
• Negative charged surface: 291.264
• Volume: 486
• Hydrophobic surface: 630.388
• Hydrophilic surface: 148.779

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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