NCID-ZINC05520111

MMsINC code: MMs02470276

• Type: Neutral
• Formula: C₂₉H₃₁NO₁₂
• SMILES: O1C(C)C(O)C(NCC(O)=O)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C29H31NO12/c1-11-24(34)15(30-10-18(32)33)7-19(41-11)42-17-9-29(39,12(2)31)8-14-21(17)28(38)23-22(26(14)36)25(35)13-5-4-6-16(40-3)20(13)27(23)37/h4-6,11,15,17,19,24,30,34,36,38-39H,7-10H2,1-3H3,(H,32,33)/t11-,15-,17+,19+,24-,29+/m1/s1

Potential Energy
Epot(MMFF94)=190.653 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 585.562 g/mol
• logS: -4.11092
• SlogP: 0.83987
• Reactive groups: 0

Topological Properties

• Globularity: 0.0467447
• Sterimol/B1: 3.38244
• Sterimol/B2: 4.10202
• Sterimol/B3: 6.00567
• Sterimol/B4: 10.3243
• Sterimol/L: 18.745

Surface and Volume Properties

• Accessible surface: 813.352
• Positive charged surface: 543.087
• Negative charged surface: 270.264
• Volume: 500.625
• Hydrophobic surface: 470.245
• Hydrophilic surface: 343.107

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 13
• 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: 3
• Oprea's lead like rule: 0