NCID-ZINC05496935

MMsINC code: MMs02468199

• Type: Neutral
• Formula: C₃₁H₃₅NO₁₂
• SMILES: O1C(C)C(O)C(N2CCOCC2)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CO
• InChI: InChI=1/C31H35NO12/c1-14-26(35)17(32-6-8-42-9-7-32)10-21(43-14)44-19-12-31(40,20(34)13-33)11-16-23(19)30(39)25-24(28(16)37)27(36)15-4-3-5-18(41-2)22(15)29(25)38/h3-5,14,17,19,21,26,33,35,37,39-40H,6-13H2,1-2H3/t14-,17-,19+,21+,26-,31+/m1/s1

Potential Energy
Epot(MMFF94)=222.705 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 613.616 g/mol
• logS: -4.32761
• SlogP: 0.47027
• Reactive groups: 1

Topological Properties

• Globularity: 0.0777074
• Sterimol/B1: 4.54766
• Sterimol/B2: 4.63072
• Sterimol/B3: 5.46461
• Sterimol/B4: 9.57507
• Sterimol/L: 18.5367

Surface and Volume Properties

• Accessible surface: 856.644
• Positive charged surface: 633.959
• Negative charged surface: 222.685
• Volume: 534
• Hydrophobic surface: 558.812
• Hydrophilic surface: 297.832

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 2
• Oprea's lead like rule: 0