NCID-ZINC05573292

MMsINC code: MMs02476692

• Type: Neutral
• Formula: C₂₇H₂₉NO₁₀
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CO
• InChI: InChI=1/C27H29NO10/c1-10-23(31)14(28)8-18(37-10)38-17-7-11(15(30)9-29)6-13-20(17)27(35)22-21(25(13)33)24(32)12-4-3-5-16(36-2)19(12)26(22)34/h3-5,10-11,14,17-18,23,29,31,33,35H,6-9,28H2,1-2H3/t10-,11-,14-,17+,18+,23+/m1/s1

Potential Energy
Epot(MMFF94)=157.717 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.526 g/mol
• logS: -3.78862
• SlogP: 0.98187
• Reactive groups: 1

Topological Properties

• Globularity: 0.0581154
• Sterimol/B1: 2.37105
• Sterimol/B2: 4.81706
• Sterimol/B3: 5.71949
• Sterimol/B4: 8.73655
• Sterimol/L: 18.278

Surface and Volume Properties

• Accessible surface: 774.828
• Positive charged surface: 560.799
• Negative charged surface: 214.029
• Volume: 463.5
• Hydrophobic surface: 460.858
• Hydrophilic surface: 313.97

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 11
• 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