PUBCHEM-ZINC03874967

MMsINC code: MMs03082701

• Type: Neutral
• Formula: C₂₅H₄₀O₆
• SMILES: O(C(=O)C(CC)(C)C)C1C2C(=CC(C1)C)C=CC(C)C2CCC(O)CC(O)CC(O)=O
• InChI: InChI=1/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16+,18-,19-,20+,21-,23+/m0/s1

Potential Energy
Epot(MMFF94)=109.991 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.589 g/mol
• logS: -3.66581
• SlogP: 4.1057
• Reactive groups: 0

Topological Properties

• Globularity: 0.102217
• Sterimol/B1: 2.50688
• Sterimol/B2: 4.05717
• Sterimol/B3: 4.76543
• Sterimol/B4: 11.4108
• Sterimol/L: 18.0448

Surface and Volume Properties

• Accessible surface: 726.673
• Positive charged surface: 497.174
• Negative charged surface: 229.499
• Volume: 443.625
• Hydrophobic surface: 454.95
• Hydrophilic surface: 271.723

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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