PUBCHEM-ZINC05764518

MMsINC code: MMs03378041

• Type: Neutral
• Formula: C₂₃H₃₀O₆
• SMILES: O1CC(=CC1=O)C1=CCC2(O)C3C(CCC12C)C1(CCC(O)CC1(O)CC3)C=O
• InChI: InChI=1/C23H30O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h5,10,13,15,17-18,25,27-28H,2-4,6-9,11-12H2,1H3/t15-,17-,18-,20+,21-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=242.249 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.487 g/mol
• logS: -2.54837
• SlogP: 1.8183
• Reactive groups: 1

Topological Properties

• Globularity: 0.23342
• Sterimol/B1: 3.01876
• Sterimol/B2: 3.90066
• Sterimol/B3: 4.48017
• Sterimol/B4: 8.41979
• Sterimol/L: 14.082

Surface and Volume Properties

• Accessible surface: 547.599
• Positive charged surface: 358.904
• Negative charged surface: 188.695
• Volume: 367.75
• Hydrophobic surface: 305.798
• Hydrophilic surface: 241.801

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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