ANALYTICONDISCOVERY-ZINC04236892

MMsINC code: MMs00032731

• Type: Neutral
• Formula: C₂₉H₄₂N₂O₆
• SMILES: O1C2CCC3(C(CCC(O)C3CC(=O)N3CC(NC(=O)C)CC3)C2(COC1COc1ccccc1)C)C
• InChI: InChI=1/C29H42N2O6/c1-19(32)30-20-12-14-31(16-20)26(34)15-22-23(33)9-10-24-28(22,2)13-11-25-29(24,3)18-36-27(37-25)17-35-21-7-5-4-6-8-21/h4-8,20,22-25,27,33H,9-18H2,1-3H3,(H,30,32)/t20-,22+,23+,24-,25+,27+,28-,29-/m0/s1

Potential Energy
Epot(MMFF94)=153.968 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 514.663 g/mol
• logS: -4.15368
• SlogP: 3.1275
• Reactive groups: 0

Topological Properties

• Globularity: 0.0332772
• Sterimol/B1: 2.92701
• Sterimol/B2: 3.20583
• Sterimol/B3: 4.21562
• Sterimol/B4: 7.22117
• Sterimol/L: 26.2036

Surface and Volume Properties

• Accessible surface: 820.168
• Positive charged surface: 585.125
• Negative charged surface: 235.043
• Volume: 500.75
• Hydrophobic surface: 663.263
• Hydrophilic surface: 156.905

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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