PUBCHEM-ZINC05119483

MMsINC code: MMs03205376

• Type: Neutral
• Formula: C₂₃H₃₃NO₆
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(CCC(O)CC1(O)CC3)\C=N\O
• InChI: InChI=1/C23H33NO6/c1-20-6-3-17-18(23(20,28)9-5-16(20)14-10-19(26)30-12-14)4-8-22(27)11-15(25)2-7-21(17,22)13-24-29/h10,13,15-18,25,27-29H,2-9,11-12H2,1H3/b24-13+/t15-,16+,17+,18-,20-,21-,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=177.389 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.518 g/mol
• logS: -2.44613
• SlogP: 2.1593
• Reactive groups: 0

Topological Properties

• Globularity: 0.195951
• Sterimol/B1: 1.969
• Sterimol/B2: 4.42973
• Sterimol/B3: 5.34944
• Sterimol/B4: 7.30681
• Sterimol/L: 15.3905

Surface and Volume Properties

• Accessible surface: 598.312
• Positive charged surface: 411.978
• Negative charged surface: 186.334
• Volume: 386.75
• Hydrophobic surface: 323.345
• Hydrophilic surface: 274.967

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• 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