MICROSOURCE-ZINC03978438

MMsINC code: MMs02189097

• Type: Neutral
• Formula: C₃₀H₃₅NO₁₁
• SMILES: O1C(C)C(O)C(N(C)C)CC1OC1CC(O)(CC)C(c2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(O)ccc2O)C(OC)=O
• InChI: InChI=1/C30H35NO11/c1-6-30(39)11-18(42-19-10-15(31(3)4)25(34)12(2)41-19)20-13(24(30)29(38)40-5)9-14-21(27(20)36)28(37)23-17(33)8-7-16(32)22(23)26(14)35/h7-9,12,15,18-19,24-25,32-34,36,39H,6,10-11H2,1-5H3/t12-,15+,18-,19-,24-,25+,30+/m0/s1

Potential Energy
Epot(MMFF94)=197.227 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 585.606 g/mol
• logS: -4.3067
• SlogP: 1.9594
• Reactive groups: 0

Topological Properties

• Globularity: 0.119843
• Sterimol/B1: 2.4831
• Sterimol/B2: 2.72679
• Sterimol/B3: 6.83153
• Sterimol/B4: 11.6505
• Sterimol/L: 18.3519

Surface and Volume Properties

• Accessible surface: 819.996
• Positive charged surface: 602.284
• Negative charged surface: 217.713
• Volume: 520.125
• Hydrophobic surface: 537.854
• Hydrophilic surface: 282.142

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0