NANOSIN-ZINC04257045

MMsINC code: MMs02205145

• Type: Neutral
• Formula: C₃₁H₅₃NO₁₀
• 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)C1NC(=O)C(C)(C)C
• InChI: InChI=1/C31H53NO10/c1-27(2,3)22(33)32-21-20(42-26(37)31(13,14)15)19(41-25(36)30(10,11)12)18(40-24(35)29(7,8)9)17(39-21)16-38-23(34)28(4,5)6/h17-21H,16H2,1-15H3,(H,32,33)/t17-,18+,19+,20+,21+/m0/s1

Potential Energy
Epot(MMFF94)=124.157 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 599.762 g/mol
• logS: -4.63135
• SlogP: 4.3366
• Reactive groups: 0

Topological Properties

• Globularity: 0.301202
• Sterimol/B1: 2.72087
• Sterimol/B2: 4.99977
• Sterimol/B3: 7.24416
• Sterimol/B4: 12.5875
• Sterimol/L: 17.0035

Surface and Volume Properties

• Accessible surface: 888.946
• Positive charged surface: 588.751
• Negative charged surface: 300.195
• Volume: 599.125
• Hydrophobic surface: 579.105
• Hydrophilic surface: 309.841

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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