MICROSOURCE-ZINC03978051

MMsINC code: MMs02188665

• Type: Neutral
• Formula: C₃₃H₄₀N₂O₉
• SMILES: O(C)C1C(C2C(CC1OC(=O)c1cc(OC)c(OC)c(OC)c1)CN1C(C2)c2[nH]c3cc(OC)ccc3c2CC1)C(OC)=O
• InChI: InChI=1/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24+,27-,28+,31+/m1/s1

Potential Energy
Epot(MMFF94)=184.486 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 608.688 g/mol
• logS: -5.42178
• SlogP: 4.26657
• Reactive groups: 0

Topological Properties

• Globularity: 0.215096
• Sterimol/B1: 2.17121
• Sterimol/B2: 4.19868
• Sterimol/B3: 7.60615
• Sterimol/B4: 12.0233
• Sterimol/L: 20.4555

Surface and Volume Properties

• Accessible surface: 931.585
• Positive charged surface: 764.286
• Negative charged surface: 161.047
• Volume: 569.25
• Hydrophobic surface: 826.348
• Hydrophilic surface: 105.237

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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