NCID-ZINC05439482

MMsINC code: MMs02462871

• Type: Neutral
• Formula: C₃₀H₄₀O₇
• SMILES: O1C=C(C=CC1=O)C1C2(C3(OC3C1OC(=O)C(C)C)C1C(CC2)C2(C(CC(OC(=O)C)CC2)CC1)C)C
• InChI: InChI=1/C30H40O7/c1-16(2)27(33)36-25-24(18-6-9-23(32)34-15-18)29(5)13-11-21-22(30(29)26(25)37-30)8-7-19-14-20(35-17(3)31)10-12-28(19,21)4/h6,9,15-16,19-22,24-26H,7-8,10-14H2,1-5H3/t19-,20-,21+,22-,24+,25+,26+,28-,29-,30+/m0/s1

Potential Energy
Epot(MMFF94)=181.864 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.643 g/mol
• logS: -6.58504
• SlogP: 4.8829
• Reactive groups: 1

Topological Properties

• Globularity: 0.0852732
• Sterimol/B1: 2.24644
• Sterimol/B2: 4.12453
• Sterimol/B3: 5.09673
• Sterimol/B4: 10.0342
• Sterimol/L: 20.8971

Surface and Volume Properties

• Accessible surface: 775.924
• Positive charged surface: 486.227
• Negative charged surface: 289.697
• Volume: 490.125
• Hydrophobic surface: 566.16
• Hydrophilic surface: 209.764

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0