IBS-ZINC02134707

MMsINC code: MMs01793695

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=192.729 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: 0.0458019
• Sterimol/B1: 3.81341
• Sterimol/B2: 4.09
• Sterimol/B3: 5.35686
• Sterimol/B4: 7.62715
• Sterimol/L: 21.7288

Surface and Volume Properties

• Accessible surface: 841.148
• Positive charged surface: 558.476
• Negative charged surface: 282.672
• Volume: 514.5
• Hydrophobic surface: 467.656
• Hydrophilic surface: 373.492

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