NCID-ZINC05439631

MMsINC code: MMs02462951

• Type: Neutral
• Formula: C₂₇H₃₁NO₁₁
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(O)CO
• InChI: InChI=1/C27H31NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15-17,22,29-31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15+,16+,17+,22+,27+/m1/s1

Potential Energy
Epot(MMFF94)=181.725 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 545.541 g/mol
• logS: -3.29571
• SlogP: -0.11143
• Reactive groups: 0

Topological Properties

• Globularity: 0.0604818
• Sterimol/B1: 2.37859
• Sterimol/B2: 4.74319
• Sterimol/B3: 5.76841
• Sterimol/B4: 9.31996
• Sterimol/L: 18.2189

Surface and Volume Properties

• Accessible surface: 763.889
• Positive charged surface: 565.997
• Negative charged surface: 197.891
• Volume: 475.75
• Hydrophobic surface: 436.863
• Hydrophilic surface: 327.026

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0