NCID-ZINC05641690

MMsINC code: MMs02482428

• Type: Neutral
• Formula: C₂₇H₂₇NO₁₀
• SMILES: O1C2Oc3c(cc(O)c4c3C(=O)c3c(C4=O)c(O)c4CCC(O)(Cc4c3)C)C1(C)C(O)C(N(C=O)C)C2O
• InChI: InChI=1/C27H27NO10/c1-26(36)5-4-11-10(8-26)6-12-15(19(11)31)21(33)16-14(30)7-13-23(17(16)20(12)32)37-25-22(34)18(28(3)9-29)24(35)27(13,2)38-25/h6-7,9,18,22,24-25,30-31,34-36H,4-5,8H2,1-3H3/t18-,22+,24-,25+,26+,27+/m0/s1

Potential Energy
Epot(MMFF94)=199.212 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 525.51 g/mol
• logS: -3.93642
• SlogP: 0.56684
• Reactive groups: 0

Topological Properties

• Globularity: 0.0824041
• Sterimol/B1: 2.5418
• Sterimol/B2: 3.78673
• Sterimol/B3: 5.44066
• Sterimol/B4: 7.94856
• Sterimol/L: 18.4999

Surface and Volume Properties

• Accessible surface: 719.212
• Positive charged surface: 517.08
• Negative charged surface: 202.132
• Volume: 445
• Hydrophobic surface: 398.802
• Hydrophilic surface: 320.41

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• 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