NCID-ZINC05339097

MMsINC code: MMs02452275

• Type: Neutral
• Formula: C₂₅H₄₀O₃
• SMILES: O(C(=O)CCC(C)C)C1CC2=CCC3C4CCC(O)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C25H40O3/c1-16(2)5-10-23(27)28-18-11-13-24(3)17(15-18)6-7-19-20-8-9-22(26)25(20,4)14-12-21(19)24/h6,16,18-22,26H,5,7-15H2,1-4H3/t18-,19-,20+,21+,22-,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=117.697 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.592 g/mol
• logS: -5.98223
• SlogP: 5.6581
• Reactive groups: 1

Topological Properties

• Globularity: 0.0624169
• Sterimol/B1: 2.36949
• Sterimol/B2: 3.36022
• Sterimol/B3: 4.7761
• Sterimol/B4: 6.62478
• Sterimol/L: 20.377

Surface and Volume Properties

• Accessible surface: 671.636
• Positive charged surface: 505.137
• Negative charged surface: 166.499
• Volume: 412
• Hydrophobic surface: 519.701
• Hydrophilic surface: 151.935

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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: 1
• Oprea's lead like rule: 1