NCID-ZINC05385176

MMsINC code: MMs02457159

• Type: Neutral
• Formula: C₃₀H₃₅NO₁₁
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)COC(C)C
• InChI: InChI=1/C30H35NO11/c1-12(2)40-11-19(32)30(38)9-15-22(18(10-30)42-20-8-16(31)25(33)13(3)41-20)29(37)24-23(27(15)35)26(34)14-6-5-7-17(39-4)21(14)28(24)36/h5-7,12-13,16,18,20,25,33,35,37-38H,8-11,31H2,1-4H3/t13-,16+,18+,20-,25-,30-/m0/s1

Potential Energy
Epot(MMFF94)=189.98 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 585.606 g/mol
• logS: -4.8292
• SlogP: 1.52947
• Reactive groups: 1

Topological Properties

• Globularity: 0.0461417
• Sterimol/B1: 2.35644
• Sterimol/B2: 4.08923
• Sterimol/B3: 5.40827
• Sterimol/B4: 11.9407
• Sterimol/L: 20.9495

Surface and Volume Properties

• Accessible surface: 868.394
• Positive charged surface: 620.408
• Negative charged surface: 247.986
• Volume: 519.25
• Hydrophobic surface: 530.214
• Hydrophilic surface: 338.18

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