NCID-ZINC04744206

MMsINC code: MMs02399847

• Type: Neutral
• Formula: C₂₈H₄₂O₆
• SMILES: O(C(=O)\C=C(/C(C)C)\C)C1CC(C(=O)C)C(C)C2(O)CC3C(CC=C4CC(O)CCC34C)C12O
• InChI: InChI=1/C28H42O6/c1-15(2)16(3)11-25(31)34-24-13-21(18(5)29)17(4)27(32)14-23-22(28(24,27)33)8-7-19-12-20(30)9-10-26(19,23)6/h7,11,15,17,20-24,30,32-33H,8-10,12-14H2,1-6H3/b16-11-/t17-,20-,21-,22-,23+,24-,26-,27-,28-/m0/s1

Potential Energy
Epot(MMFF94)=212.53 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.638 g/mol
• logS: -4.49679
• SlogP: 3.725
• Reactive groups: 0

Topological Properties

• Globularity: 0.111357
• Sterimol/B1: 2.94856
• Sterimol/B2: 3.5524
• Sterimol/B3: 4.49939
• Sterimol/B4: 10.8956
• Sterimol/L: 16.2047

Surface and Volume Properties

• Accessible surface: 724.381
• Positive charged surface: 512.948
• Negative charged surface: 211.433
• Volume: 469.875
• Hydrophobic surface: 531.183
• Hydrophilic surface: 193.198

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1