SPECS-ZINC05037512

MMsINC code: MMs03943749

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=134.344 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: 0.170858
• Sterimol/B1: 2.27439
• Sterimol/B2: 3.67846
• Sterimol/B3: 4.29193
• Sterimol/B4: 9.45257
• Sterimol/L: 16.2285

Surface and Volume Properties

• Accessible surface: 644.162
• Positive charged surface: 455.128
• Negative charged surface: 189.034
• Volume: 423.5
• Hydrophobic surface: 514.366
• Hydrophilic surface: 129.796

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