MICROSOURCE-ZINC03978066

MMsINC code: MMs02188678

• Type: Neutral
• Formula: C₃₀H₃₅NO₁₀
• SMILES: O1C(C)C(O)C(N(C)C)CC1OC1CC(O)(CC)C(c2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(O)ccc2)C(OC)=O
• InChI: InChI=1/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/t13-,17+,19+,20-,24+,25-,30-/m1/s1

Potential Energy
Epot(MMFF94)=187.201 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 569.607 g/mol
• logS: -4.66865
• SlogP: 2.2538
• Reactive groups: 0

Topological Properties

• Globularity: 0.0967961
• Sterimol/B1: 4.02345
• Sterimol/B2: 4.18967
• Sterimol/B3: 5.13355
• Sterimol/B4: 10.8437
• Sterimol/L: 19.2594

Surface and Volume Properties

• Accessible surface: 819.653
• Positive charged surface: 593.694
• Negative charged surface: 225.959
• Volume: 513
• Hydrophobic surface: 568.093
• Hydrophilic surface: 251.56

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 10
• 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