NCID-ZINC05957646

MMsINC code: MMs02513856

• Type: Neutral
• Formula: C₂₉H₃₀N₂O₄
• SMILES: O=C1N(C(=O)C2C1C1CC(CCC1c1c2[nH]c2c1cccc2)C(C)(C)C)c1ccc(cc1)C(O)=O
• InChI: InChI=1/C29H30N2O4/c1-29(2,3)16-10-13-18-20(14-16)23-24(25-22(18)19-6-4-5-7-21(19)30-25)27(33)31(26(23)32)17-11-8-15(9-12-17)28(34)35/h4-9,11-12,16,18,20,23-24,30H,10,13-14H2,1-3H3,(H,34,35)/t16-,18-,20+,23+,24-/m0/s1

Potential Energy
Epot(MMFF94)=152.509 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.569 g/mol
• logS: -8.29512
• SlogP: 5.6989
• Reactive groups: 0

Topological Properties

• Globularity: 0.0772903
• Sterimol/B1: 2.39433
• Sterimol/B2: 2.58607
• Sterimol/B3: 5.17108
• Sterimol/B4: 12.2957
• Sterimol/L: 18.1236

Surface and Volume Properties

• Accessible surface: 708.246
• Positive charged surface: 422.469
• Negative charged surface: 281.977
• Volume: 445.375
• Hydrophobic surface: 495.799
• Hydrophilic surface: 212.447

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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