IBS-ZINC02130582

MMsINC code: MMs01792723

• Type: Neutral
• Formula: C₂₉H₃₉NO₁₀
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)COC(=O)CCC(=O)NC(CC(O)=O)C(O)=O
• InChI: InChI=1/C29H39NO10/c1-27-10-7-17(31)13-16(27)3-4-18-19(27)8-11-28(2)20(18)9-12-29(28,39)22(32)15-40-25(36)6-5-23(33)30-21(26(37)38)14-24(34)35/h13,18-21,39H,3-12,14-15H2,1-2H3,(H,30,33)(H,34,35)(H,37,38)/t18-,19+,20-,21-,27+,28-,29+/m0/s1

Potential Energy
Epot(MMFF94)=158.796 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 561.628 g/mol
• logS: -5.0136
• SlogP: 2.186
• Reactive groups: 1

Topological Properties

• Globularity: 0.054839
• Sterimol/B1: 2.66846
• Sterimol/B2: 3.20325
• Sterimol/B3: 6.16068
• Sterimol/B4: 7.41462
• Sterimol/L: 24.5373

Surface and Volume Properties

• Accessible surface: 837.408
• Positive charged surface: 541.637
• Negative charged surface: 295.772
• Volume: 508.5
• Hydrophobic surface: 471.433
• Hydrophilic surface: 365.975

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• 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