NCID-ZINC05706890

MMsINC code: MMs02487701

• Type: Neutral
• Formula: C₃₃H₃₉NO₁₁
• SMILES: O1C(C)C(O)C(N2CCC(OC)CC2)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C33H39NO11/c1-15-28(36)20(34-10-8-17(42-3)9-11-34)12-23(44-15)45-22-14-33(41,16(2)35)13-19-25(22)32(40)27-26(30(19)38)29(37)18-6-5-7-21(43-4)24(18)31(27)39/h5-7,15,17,20,22-23,28,36,38,40-41H,8-14H2,1-4H3/t15-,20-,22+,23+,28+,33+/m1/s1

Potential Energy
Epot(MMFF94)=197.502 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 625.671 g/mol
• logS: -4.94105
• SlogP: 2.27647
• Reactive groups: 0

Topological Properties

• Globularity: 0.0392261
• Sterimol/B1: 3.24703
• Sterimol/B2: 3.58135
• Sterimol/B3: 3.96481
• Sterimol/B4: 12.4413
• Sterimol/L: 20.2214

Surface and Volume Properties

• Accessible surface: 882.887
• Positive charged surface: 655.763
• Negative charged surface: 227.123
• Volume: 562.75
• Hydrophobic surface: 653.322
• Hydrophilic surface: 229.565

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 12
• 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