NCID-ZINC05104662

MMsINC code: MMs02440998

• Type: Neutral
• Formula: C₂₉H₃₁NO₁₂
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)COC(=O)C
• InChI: InChI=1/C29H31NO12/c1-11-24(33)15(30)7-19(41-11)42-17-9-29(38,18(32)10-40-12(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+/m1/s1

Potential Energy
Epot(MMFF94)=173.377 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 585.562 g/mol
• logS: -4.44767
• SlogP: 0.66757
• Reactive groups: 1

Topological Properties

• Globularity: 0.143224
• Sterimol/B1: 3.8504
• Sterimol/B2: 6.03199
• Sterimol/B3: 6.89372
• Sterimol/B4: 8.12805
• Sterimol/L: 18.5782

Surface and Volume Properties

• Accessible surface: 837.765
• Positive charged surface: 572.853
• Negative charged surface: 264.911
• Volume: 505
• Hydrophobic surface: 507.116
• Hydrophilic surface: 330.649

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