NCID-ZINC05844626

MMsINC code: MMs02506378

• Type: Neutral
• Formula: C₃₀H₄₂O₈
• SMILES: O1C(C2CC(OC(=O)C)C3(C(CCC4(C3=CCC4C3CC(OC3)=O)C)C2(C)C(OC(=O)C)CC1=O)C)(C)C
• InChI: InChI=1/C30H42O8/c1-16(31)36-23-13-22-27(3,4)38-26(34)14-24(37-17(2)32)30(22,7)21-10-11-28(5)19(18-12-25(33)35-15-18)8-9-20(28)29(21,23)6/h9,18-19,21-24H,8,10-15H2,1-7H3/t18-,19-,21+,22-,23+,24-,28-,29+,30-/m1/s1

Potential Energy
Epot(MMFF94)=225.43 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.658 g/mol
• logS: -5.47021
• SlogP: 4.5335
• Reactive groups: 0

Topological Properties

• Globularity: 0.16526
• Sterimol/B1: 2.27414
• Sterimol/B2: 3.72905
• Sterimol/B3: 5.64266
• Sterimol/B4: 11.4055
• Sterimol/L: 16.6333

Surface and Volume Properties

• Accessible surface: 717.65
• Positive charged surface: 435.895
• Negative charged surface: 281.755
• Volume: 499.375
• Hydrophobic surface: 478.977
• Hydrophilic surface: 238.673

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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