PUBCHEM-ZINC06020763

MMsINC code: MMs03495921

• Type: Neutral
• Formula: C₂₆H₄₃NO₃
• SMILES: OC1CC(O)C\C(=C/C=C/2\C3CCC(C(CNCC(O)(C)C)C)C3(CCC\2)C)\C1=C
• InChI: InChI=1/C26H43NO3/c1-17(15-27-16-25(3,4)30)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(28)14-24(29)18(20)2/h8-9,17,21-24,27-30H,2,6-7,10-16H2,1,3-5H3/b19-8-,20-9+/t17-,21+,22-,23-,24-,26+/m0/s1

Potential Energy
Epot(MMFF94)=192.102 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.634 g/mol
• logS: -5.80908
• SlogP: 4.124
• Reactive groups: 0

Topological Properties

• Globularity: 0.146873
• Sterimol/B1: 2.26251
• Sterimol/B2: 4.71609
• Sterimol/B3: 6.43397
• Sterimol/B4: 7.30177
• Sterimol/L: 18.0093

Surface and Volume Properties

• Accessible surface: 719.306
• Positive charged surface: 522.337
• Negative charged surface: 196.97
• Volume: 443.125
• Hydrophobic surface: 484.636
• Hydrophilic surface: 234.67

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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