NCID-ZINC05574566

MMsINC code: MMs02477085

• Type: Neutral
• Formula: C₂₈H₃₁NO₁₁
• SMILES: O1C(C)C(OC)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CO
• InChI: InChI=1/C28H31NO11/c1-11-27(38-3)14(29)7-18(39-11)40-16-9-28(36,17(31)10-30)8-13-20(16)26(35)22-21(24(13)33)23(32)12-5-4-6-15(37-2)19(12)25(22)34/h4-6,11,14,16,18,27,30,33,35-36H,7-10,29H2,1-3H3/t11-,14-,16+,18+,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=186.603 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 557.552 g/mol
• logS: -4.17478
• SlogP: 0.75087
• Reactive groups: 1

Topological Properties

• Globularity: 0.0697821
• Sterimol/B1: 4.40123
• Sterimol/B2: 4.839
• Sterimol/B3: 6.46678
• Sterimol/B4: 6.80908
• Sterimol/L: 19.2028

Surface and Volume Properties

• Accessible surface: 780.502
• Positive charged surface: 573.147
• Negative charged surface: 207.355
• Volume: 487.25
• Hydrophobic surface: 487.715
• Hydrophilic surface: 292.787

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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