PUBCHEM-ZINC05228226

MMsINC code: MMs03225839

• Type: Neutral
• Formula: C₂₃H₃₂O₅
• SMILES: O(C(=O)C)C1C2=CC(=O)CCC2(C2C(C3CCC(C(=O)CO)C3(CC2)C)C1)C
• InChI: InChI=1/C23H32O5/c1-13(25)28-21-11-15-16-4-5-18(20(27)12-24)22(16,2)9-7-17(15)23(3)8-6-14(26)10-19(21)23/h10,15-18,21,24H,4-9,11-12H2,1-3H3/t15-,16+,17+,18-,21+,22-,23-/m1/s1

Potential Energy
Epot(MMFF94)=134.707 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.504 g/mol
• logS: -5.08551
• SlogP: 3.2375
• Reactive groups: 1

Topological Properties

• Globularity: 0.157361
• Sterimol/B1: 2.33512
• Sterimol/B2: 3.57145
• Sterimol/B3: 4.52982
• Sterimol/B4: 8.59923
• Sterimol/L: 16.2226

Surface and Volume Properties

• Accessible surface: 590.898
• Positive charged surface: 390.305
• Negative charged surface: 200.594
• Volume: 376.75
• Hydrophobic surface: 407.758
• Hydrophilic surface: 183.14

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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