NCID-ZINC05437584

MMsINC code: MMs02462094

• Type: Neutral
• Formula: C₂₉H₃₁NO₁₁S
• SMILES: S(C(=O)C)CC(=O)C1(O)CC(OC2OC(C)C(O)C(N)C2)c2c(C1)c(O)c1c(C(=O)c3c(cccc3OC)C1=O)c2O
• InChI: InChI=1/C29H31NO11S/c1-11-24(33)15(30)7-19(40-11)41-17-9-29(38,18(32)10-42-12(2)31)8-14-21(17)28(37)23-22(26(14)35)25(34)13-5-4-6-16(39-3)20(13)27(23)36/h4-6,11,15,17,19,24,33,35,37-38H,7-10,30H2,1-3H3/t11-,15+,17-,19-,24+,29-/m0/s1

Potential Energy
Epot(MMFF94)=183.185 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 601.629 g/mol
• logS: -5.41869
• SlogP: 1.38417
• Reactive groups: 1

Topological Properties

• Globularity: 0.141427
• Sterimol/B1: 4.92696
• Sterimol/B2: 5.65837
• Sterimol/B3: 5.79085
• Sterimol/B4: 8.32494
• Sterimol/L: 17.9653

Surface and Volume Properties

• Accessible surface: 820.893
• Positive charged surface: 538.827
• Negative charged surface: 282.067
• Volume: 515.125
• Hydrophobic surface: 473.545
• Hydrophilic surface: 347.348

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