PUBCHEM-ZINC00689779

MMsINC code: MMs02728160

• Type: Neutral
• Formula: C₂₅H₃₆O₆
• SMILES: O(C(=O)C)C1C2=C(CCC1(C=C)C)C1(C(CC2OC(=O)C)C(CCC1)(C(OC)=O)C)C
• InChI: InChI=1/C25H36O6/c1-8-23(4)13-10-17-20(21(23)31-16(3)27)18(30-15(2)26)14-19-24(17,5)11-9-12-25(19,6)22(28)29-7/h8,18-19,21H,1,9-14H2,2-7H3/t18-,19+,21-,23+,24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=120.08 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.557 g/mol
• logS: -5.02007
• SlogP: 4.5219
• Reactive groups: 0

Topological Properties

• Globularity: 0.183138
• Sterimol/B1: 2.34566
• Sterimol/B2: 4.24928
• Sterimol/B3: 4.46476
• Sterimol/B4: 9.70658
• Sterimol/L: 15.218

Surface and Volume Properties

• Accessible surface: 650.948
• Positive charged surface: 447.964
• Negative charged surface: 202.984
• Volume: 425.75
• Hydrophobic surface: 510.651
• Hydrophilic surface: 140.297

Pharmacophoric Properties

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