NCID-ZINC05085313

MMsINC code: MMs02438733

• Type: Neutral
• Formula: C₂₉H₃₁NO₁₂
• SMILES: O1C(C)C(O)C(NC(OC)=O)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C29H31NO12/c1-11-23(32)15(30-28(37)40-4)8-18(41-11)42-17-10-29(38,12(2)31)9-14-20(17)27(36)22-21(25(14)34)24(33)13-6-5-7-16(39-3)19(13)26(22)35/h5-7,11,15,17-18,23,32,34,36,38H,8-10H2,1-4H3,(H,30,37)/t11-,15-,17-,18+,23+,29+/m1/s1

Potential Energy
Epot(MMFF94)=160.033 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 585.562 g/mol
• logS: -4.59753
• SlogP: 1.52167
• Reactive groups: 0

Topological Properties

• Globularity: 0.133271
• Sterimol/B1: 2.07806
• Sterimol/B2: 5.80645
• Sterimol/B3: 9.18419
• Sterimol/B4: 10.2158
• Sterimol/L: 20.0991

Surface and Volume Properties

• Accessible surface: 843.542
• Positive charged surface: 602.722
• Negative charged surface: 240.82
• Volume: 504.875
• Hydrophobic surface: 559.201
• Hydrophilic surface: 284.341

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