PUBCHEM-ZINC03925433

MMsINC code: MMs03084717

• Type: Neutral
• Formula: C₃₀H₄₆O₃
• SMILES: OC1CC(O)C\C(=C\C=C/2\C3CCC(C(\C=C\C=C\C(O)(CC)CC)C)C3(CCC\2)C)\C1=C
• InChI: InChI=1/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1

Potential Energy
Epot(MMFF94)=154.924 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.695 g/mol
• logS: -8.70472
• SlogP: 6.427
• Reactive groups: 0

Topological Properties

• Globularity: 0.0625574
• Sterimol/B1: 2.3645
• Sterimol/B2: 5.78976
• Sterimol/B3: 6.06634
• Sterimol/B4: 6.11869
• Sterimol/L: 20.951

Surface and Volume Properties

• Accessible surface: 803.024
• Positive charged surface: 584.845
• Negative charged surface: 218.179
• Volume: 491.5
• Hydrophobic surface: 589.227
• Hydrophilic surface: 213.797

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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