OAKWOOD-ZINC02517125

MMsINC code: MMs02544149

• Type: Neutral
• Formula: C₂₉H₃₀N₂O₆
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)Nc1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(O)=O
• InChI: InChI=1/C29H30N2O6/c1-29(2,3)37-28(35)31-25(26(32)33)16-18-12-14-19(15-13-18)30-27(34)36-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,30,34)(H,31,35)(H,32,33)/t25-/m1/s1

Potential Energy
Epot(MMFF94)=112.033 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.567 g/mol
• logS: -7.17839
• SlogP: 5.56797
• Reactive groups: 0

Topological Properties

• Globularity: 0.0681754
• Sterimol/B1: 2.65809
• Sterimol/B2: 3.47785
• Sterimol/B3: 6.78703
• Sterimol/B4: 8.16754
• Sterimol/L: 21.7903

Surface and Volume Properties

• Accessible surface: 840.92
• Positive charged surface: 503.393
• Negative charged surface: 327.904
• Volume: 481.25
• Hydrophobic surface: 626.758
• Hydrophilic surface: 214.162

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0