NCID-ZINC04887361

MMsINC code: MMs02412726

• Type: Neutral
• Formula: C₃₂H₄₀N₂O₈
• SMILES: O(C)C1C(C2C(CC1OC(=O)c1cc(OC)c(OC)c(OC)c1)CN1C(C2)c2[nH]c3cc(OC)ccc3c2CC1)CO
• InChI: InChI=1/C32H40N2O8/c1-37-19-6-7-20-21-8-9-34-15-18-12-28(42-32(36)17-10-26(38-2)31(41-5)27(11-17)39-3)30(40-4)23(16-35)22(18)14-25(34)29(21)33-24(20)13-19/h6-7,10-11,13,18,22-23,25,28,30,33,35H,8-9,12,14-16H2,1-5H3/t18-,22+,23+,25-,28-,30-/m1/s1

Potential Energy
Epot(MMFF94)=183.045 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 580.678 g/mol
• logS: -5.13092
• SlogP: 4.08587
• Reactive groups: 0

Topological Properties

• Globularity: 0.0950992
• Sterimol/B1: 4.53625
• Sterimol/B2: 4.60201
• Sterimol/B3: 5.99751
• Sterimol/B4: 10.1067
• Sterimol/L: 22.3517

Surface and Volume Properties

• Accessible surface: 860.064
• Positive charged surface: 691.73
• Negative charged surface: 162.082
• Volume: 551.125
• Hydrophobic surface: 742.769
• Hydrophilic surface: 117.295

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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