NCID-ZINC05371233

MMsINC code: MMs02455947

• Type: Neutral
• Formula: C₃₂H₃₇NO₁₁
• SMILES: O1C(C)C(O)C(N2CCCCC2)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CO
• InChI: InChI=1/C32H37NO11/c1-15-27(36)18(33-9-4-3-5-10-33)11-22(43-15)44-20-13-32(41,21(35)14-34)12-17-24(20)31(40)26-25(29(17)38)28(37)16-7-6-8-19(42-2)23(16)30(26)39/h6-8,15,18,20,22,27,34,36,38,40-41H,3-5,9-14H2,1-2H3/t15-,18-,20+,22+,27+,32+/m1/s1

Potential Energy
Epot(MMFF94)=194.948 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 611.644 g/mol
• logS: -4.79028
• SlogP: 1.62397
• Reactive groups: 1

Topological Properties

• Globularity: 0.0576769
• Sterimol/B1: 3.76434
• Sterimol/B2: 4.75785
• Sterimol/B3: 4.8978
• Sterimol/B4: 10.6369
• Sterimol/L: 19.2943

Surface and Volume Properties

• Accessible surface: 852.407
• Positive charged surface: 630.671
• Negative charged surface: 221.736
• Volume: 546
• Hydrophobic surface: 580.391
• Hydrophilic surface: 272.016

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