NCID-ZINC05835583

MMsINC code: MMs02504555

• Type: Neutral
• Formula: C₃₀H₅₀O₁₂
• SMILES: O1C(COC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(CC(O)=O)C
• InChI: InChI=1/C30H50O12/c1-16(14-18(31)32)38-22-21(42-26(36)30(11,12)13)20(41-25(35)29(8,9)10)19(40-24(34)28(5,6)7)17(39-22)15-37-23(33)27(2,3)4/h16-17,19-22H,14-15H2,1-13H3,(H,31,32)/t16-,17-,19+,20+,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=111.76 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 602.718 g/mol
• logS: -4.19372
• SlogP: 4.0541
• Reactive groups: 0

Topological Properties

• Globularity: 0.19724
• Sterimol/B1: 2.28634
• Sterimol/B2: 4.25376
• Sterimol/B3: 6.09662
• Sterimol/B4: 11.7222
• Sterimol/L: 17.8593

Surface and Volume Properties

• Accessible surface: 873.29
• Positive charged surface: 591.631
• Negative charged surface: 281.659
• Volume: 588
• Hydrophobic surface: 546.304
• Hydrophilic surface: 326.986

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• 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