PUBCHEM-ZINC05751021

MMsINC code: MMs03370542

• Type: Neutral
• Formula: C₂₃H₃₀O₆
• SMILES: OC1C2C(C3CC(C(OC)=O)C(C(=O)CO)C3(C1)C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C23H30O6/c1-22-7-6-13(25)8-12(22)4-5-14-16-9-15(21(28)29-3)20(18(27)11-24)23(16,2)10-17(26)19(14)22/h6-8,14-17,19-20,24,26H,4-5,9-11H2,1-3H3/t14-,15+,16+,17+,19+,20-,22-,23-/m1/s1

Potential Energy
Epot(MMFF94)=158.256 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.487 g/mol
• logS: -3.9057
• SlogP: 1.8418
• Reactive groups: 1

Topological Properties

• Globularity: 0.22931
• Sterimol/B1: 2.13465
• Sterimol/B2: 3.11647
• Sterimol/B3: 6.45443
• Sterimol/B4: 7.78568
• Sterimol/L: 15.0207

Surface and Volume Properties

• Accessible surface: 598.125
• Positive charged surface: 424.877
• Negative charged surface: 173.248
• Volume: 376.5
• Hydrophobic surface: 394.584
• Hydrophilic surface: 203.541

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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