NCID-ZINC05957504

MMsINC code: MMs02513786

• Type: Neutral
• Formula: C₂₉H₃₄N₂O₆
• SMILES: O(Cc1ccccc1)c1cc(C(O)CNC(C)C)c(NC(=O)CCC(O)=O)cc1OCc1ccccc1
• InChI: InChI=1/C29H34N2O6/c1-20(2)30-17-25(32)23-15-26(36-18-21-9-5-3-6-10-21)27(37-19-22-11-7-4-8-12-22)16-24(23)31-28(33)13-14-29(34)35/h3-12,15-16,20,25,30,32H,13-14,17-19H2,1-2H3,(H,31,33)(H,34,35)/t25-/m1/s1

Potential Energy
Epot(MMFF94)=121.868 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 506.599 g/mol
• logS: -5.17559
• SlogP: 5.3076
• Reactive groups: 0

Topological Properties

• Globularity: 0.100807
• Sterimol/B1: 3.4987
• Sterimol/B2: 3.90169
• Sterimol/B3: 5.41557
• Sterimol/B4: 11.6403
• Sterimol/L: 17.359

Surface and Volume Properties

• Accessible surface: 903.679
• Positive charged surface: 574.601
• Negative charged surface: 329.078
• Volume: 495.375
• Hydrophobic surface: 669.329
• Hydrophilic surface: 234.35

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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