NCID-ZINC05665238

MMsINC code: MMs02485704

• Type: Neutral
• Formula: C₃₂H₃₇NO₁₀
• SMILES: O1C(C)C(O)C(N2CCCCC2)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C32H37NO10/c1-15-27(35)19(33-10-5-4-6-11-33)12-22(42-15)43-21-14-32(40,16(2)34)13-18-24(21)31(39)26-25(29(18)37)28(36)17-8-7-9-20(41-3)23(17)30(26)38/h7-9,15,19,21-22,27,35,37,39-40H,4-6,10-14H2,1-3H3/t15-,19-,21+,22+,27-,32+/m1/s1

Potential Energy
Epot(MMFF94)=187.49 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 595.645 g/mol
• logS: -5.00018
• SlogP: 2.65157
• Reactive groups: 0

Topological Properties

• Globularity: 0.0626839
• Sterimol/B1: 3.92514
• Sterimol/B2: 4.40234
• Sterimol/B3: 4.9352
• Sterimol/B4: 10.0956
• Sterimol/L: 18.3448

Surface and Volume Properties

• Accessible surface: 839.414
• Positive charged surface: 590.773
• Negative charged surface: 248.641
• Volume: 536.125
• Hydrophobic surface: 610.302
• Hydrophilic surface: 229.112

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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