SPECS-ZINC04128713

MMsINC code: MMs03937646

• Type: Neutral
• Formula: C₂₅H₄₀O₄
• SMILES: O(C=O)C1CC2CCC3C4CCC(C(CCC(O)=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C25H40O4/c1-16(4-9-23(27)28)20-7-8-21-19-6-5-17-14-18(29-15-26)10-12-24(17,2)22(19)11-13-25(20,21)3/h15-22H,4-14H2,1-3H3,(H,27,28)/t16-,17-,18-,19-,20-,21+,22+,24+,25-/m1/s1

Potential Energy
Epot(MMFF94)=149.128 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.591 g/mol
• logS: -8.7424
• SlogP: 5.6878
• Reactive groups: 0

Topological Properties

• Globularity: 0.0726186
• Sterimol/B1: 2.73413
• Sterimol/B2: 3.55113
• Sterimol/B3: 4.11009
• Sterimol/B4: 6.92988
• Sterimol/L: 19.9538

Surface and Volume Properties

• Accessible surface: 643.493
• Positive charged surface: 460.454
• Negative charged surface: 183.039
• Volume: 409.125
• Hydrophobic surface: 431.255
• Hydrophilic surface: 212.238

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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