NCID-ZINC05575089

MMsINC code: MMs02477296

• Type: Neutral
• Formula: C₂₈H₃₁NO₁₂
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(C(=O)CO)C(OC)c2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O
• InChI: InChI=1/C28H31NO12/c1-10-22(32)12(29)7-16(40-10)41-14-8-28(37,15(31)9-30)27(39-3)21-18(14)25(35)20-19(26(21)36)23(33)11-5-4-6-13(38-2)17(11)24(20)34/h4-6,10,12,14,16,22,27,30,32,35-37H,7-9,29H2,1-3H3/t10-,12-,14+,16+,22-,27-,28+/m1/s1

Potential Energy
Epot(MMFF94)=193.478 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 573.551 g/mol
• logS: -3.91077
• SlogP: 0.3373
• Reactive groups: 1

Topological Properties

• Globularity: 0.0634482
• Sterimol/B1: 3.09859
• Sterimol/B2: 5.58063
• Sterimol/B3: 6.35726
• Sterimol/B4: 8.60532
• Sterimol/L: 18.7805

Surface and Volume Properties

• Accessible surface: 788.714
• Positive charged surface: 575.828
• Negative charged surface: 212.886
• Volume: 491.5
• Hydrophobic surface: 475.767
• Hydrophilic surface: 312.947

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 13
• 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