NCID-ZINC06002604

MMsINC code: MMs02514578

• Type: Neutral
• Formula: C₂₉H₃₆N₂O₇
• SMILES: O(Cc1ccccc1)C(=O)CC(NC(OCc1ccccc1)=O)C(=O)NC1(CCCCCCC1)C(OC)=O
• InChI: InChI=1/C29H36N2O7/c1-36-27(34)29(17-11-3-2-4-12-18-29)31-26(33)24(19-25(32)37-20-22-13-7-5-8-14-22)30-28(35)38-21-23-15-9-6-10-16-23/h5-10,13-16,24H,2-4,11-12,17-21H2,1H3,(H,30,35)(H,31,33)/t24-/m1/s1

Potential Energy
Epot(MMFF94)=169.784 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 524.614 g/mol
• logS: -6.74814
• SlogP: 4.72
• Reactive groups: 1

Topological Properties

• Globularity: 0.170055
• Sterimol/B1: 1.969
• Sterimol/B2: 8.48138
• Sterimol/B3: 8.73002
• Sterimol/B4: 10.0547
• Sterimol/L: 17.3752

Surface and Volume Properties

• Accessible surface: 880.252
• Positive charged surface: 587.763
• Negative charged surface: 292.488
• Volume: 505.875
• Hydrophobic surface: 763.162
• Hydrophilic surface: 117.09

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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