ANALYTICONDISCOVERY-ZINC04236923

MMsINC code: MMs00032760

• Type: Neutral
• Formula: C₂₉H₄₂N₂O₅
• SMILES: O1C2CCC3(C(CCC(O)C3CC(=O)N3CC(NC(=O)C)CC3)C2(COC1Cc1ccccc1)C)C
• InChI: InChI=1/C29H42N2O5/c1-19(32)30-21-12-14-31(17-21)26(34)16-22-23(33)9-10-24-28(22,2)13-11-25-29(24,3)18-35-27(36-25)15-20-7-5-4-6-8-20/h4-8,21-25,27,33H,9-18H2,1-3H3,(H,30,32)/t21-,22+,23+,24+,25+,27+,28-,29-/m0/s1

Potential Energy
Epot(MMFF94)=163.155 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.664 g/mol
• logS: -4.13833
• SlogP: 3.29117
• Reactive groups: 0

Topological Properties

• Globularity: 0.0625643
• Sterimol/B1: 4.18898
• Sterimol/B2: 4.32575
• Sterimol/B3: 4.35493
• Sterimol/B4: 7.45613
• Sterimol/L: 22.1269

Surface and Volume Properties

• Accessible surface: 796.271
• Positive charged surface: 572.544
• Negative charged surface: 223.727
• Volume: 492.75
• Hydrophobic surface: 648.709
• Hydrophilic surface: 147.562

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 0