PUBCHEM-ZINC06468006

MMsINC code: MMs03749668

• Type: Neutral
• Formula: C₂₅H₄₀O₅
• SMILES: O(C(=O)C)C1CC2CCC3C(C2(CC1)C)C(O)CC1(C3CCC1C(C(OC)=O)C)C
• InChI: InChI=1/C25H40O5/c1-14(23(28)29-5)19-8-9-20-18-7-6-16-12-17(30-15(2)26)10-11-24(16,3)22(18)21(27)13-25(19,20)4/h14,16-22,27H,6-13H2,1-5H3/t14-,16-,17-,18+,19-,20-,21-,22-,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=174.597 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.59 g/mol
• logS: -5.63691
• SlogP: 4.3569
• Reactive groups: 0

Topological Properties

• Globularity: 0.1204
• Sterimol/B1: 2.19157
• Sterimol/B2: 4.82983
• Sterimol/B3: 6.13272
• Sterimol/B4: 6.36733
• Sterimol/L: 17.6796

Surface and Volume Properties

• Accessible surface: 661.083
• Positive charged surface: 488.017
• Negative charged surface: 173.066
• Volume: 421
• Hydrophobic surface: 518.876
• Hydrophilic surface: 142.207

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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