PUBCHEM-ZINC05923403

MMsINC code: MMs03445073

• Type: Neutral
• Formula: C₂₃H₃₈O₅
• SMILES: O1C(CC)C(\C=C(/C=C/C(=O)C(CC(CC)C(O)C(C)C(O)CC1=O)C)\C)C
• InChI: InChI=1/C23H38O5/c1-7-18-12-15(4)19(24)10-9-14(3)11-16(5)21(8-2)28-22(26)13-20(25)17(6)23(18)27/h9-11,15-18,20-21,23,25,27H,7-8,12-13H2,1-6H3/b10-9+,14-11+/t15-,16-,17-,18+,20-,21-,23-/m0/s1

Potential Energy
Epot(MMFF94)=159.124 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.552 g/mol
• logS: -3.51821
• SlogP: 3.8299
• Reactive groups: 1

Topological Properties

• Globularity: 0.131972
• Sterimol/B1: 2.25178
• Sterimol/B2: 5.18641
• Sterimol/B3: 5.6799
• Sterimol/B4: 6.75069
• Sterimol/L: 13.8665

Surface and Volume Properties

• Accessible surface: 607.63
• Positive charged surface: 398.713
• Negative charged surface: 208.917
• Volume: 407.25
• Hydrophobic surface: 408.375
• Hydrophilic surface: 199.255

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1