IBS-ZINC02134709

MMsINC code: MMs01793697

• Type: Neutral
• Formula: C₂₉H₄₁NO₁₀
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)CCC(=O)NC(C(O)C)C(O)=O
• InChI: InChI=1/C29H41NO10/c1-15(31)25(26(37)38)30-22(35)6-7-23(36)40-14-21(34)29(39)11-9-19-18-5-4-16-12-17(32)8-10-27(16,2)24(18)20(33)13-28(19,29)3/h12,15,18-20,24-25,31,33,39H,4-11,13-14H2,1-3H3,(H,30,35)(H,37,38)/t15-,18+,19+,20-,24-,25-,27+,28+,29-/m1/s1

Potential Energy
Epot(MMFF94)=198.189 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 563.644 g/mol
• logS: -3.6024
• SlogP: 1.0629
• Reactive groups: 1

Topological Properties

• Globularity: 0.0436589
• Sterimol/B1: 3.64936
• Sterimol/B2: 4.24962
• Sterimol/B3: 5.33588
• Sterimol/B4: 7.65286
• Sterimol/L: 22.3981

Surface and Volume Properties

• Accessible surface: 841.505
• Positive charged surface: 561.105
• Negative charged surface: 280.4
• Volume: 514.625
• Hydrophobic surface: 463.634
• Hydrophilic surface: 377.871

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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