PUBCHEM-ZINC05767428

MMsINC code: MMs03380195

• Type: Neutral
• Formula: C₂₃H₃₂O₇
• SMILES: O1CC12C1OC3C=C(CCC3(CO)C2(C)C(OC(=O)\C=C\C=C\C(O)C(O)C)C1)C
• InChI: InChI=1/C23H32O7/c1-14-8-9-22(12-24)18(10-14)29-19-11-17(21(22,3)23(19)13-28-23)30-20(27)7-5-4-6-16(26)15(2)25/h4-7,10,15-19,24-26H,8-9,11-13H2,1-3H3/b6-4+,7-5+/t15-,16-,17+,18+,19+,21+,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=176.372 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.502 g/mol
• logS: -3.2747
• SlogP: 1.4175
• Reactive groups: 1

Topological Properties

• Globularity: 0.0619603
• Sterimol/B1: 2.47863
• Sterimol/B2: 3.70714
• Sterimol/B3: 4.35315
• Sterimol/B4: 8.60512
• Sterimol/L: 19.8213

Surface and Volume Properties

• Accessible surface: 685.88
• Positive charged surface: 442.718
• Negative charged surface: 243.162
• Volume: 401.125
• Hydrophobic surface: 464.78
• Hydrophilic surface: 221.1

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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