PUBCHEM-ZINC06357018

MMsINC code: MMs03683347

• Type: Ionized
• Formula: C₂₅H₃₇O₅-
• SMILES: O(C(=O)CCC(=O)[O-])C1CC2CCC3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/p-1/t16-,17-,18+,19+,20-,21+,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=97.0807 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.566 g/mol
• logS: -6.83479
• SlogP: 3.6762
• Reactive groups: 1

Topological Properties

• Globularity: 0.0683121
• Sterimol/B1: 2.00168
• Sterimol/B2: 3.86714
• Sterimol/B3: 4.40328
• Sterimol/B4: 6.71661
• Sterimol/L: 21.4022

Surface and Volume Properties

• Accessible surface: 674.763
• Positive charged surface: 464.896
• Negative charged surface: 209.867
• Volume: 421.375
• Hydrophobic surface: 489.73
• Hydrophilic surface: 185.033

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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