PUBCHEM-ZINC04532733

MMsINC code: MMs03130372

• Type: Neutral
• Formula: C₂₃H₃₆O₅
• SMILES: O(C(=O)C)C1C2C3CCC(C(=O)C)C3(C)C(O)CC2C2(C(C1)CC(O)CC2)C
• InChI: InChI=1/C23H36O5/c1-12(24)16-5-6-17-21-18(11-20(27)23(16,17)4)22(3)8-7-15(26)9-14(22)10-19(21)28-13(2)25/h14-21,26-27H,5-11H2,1-4H3/t14-,15+,16-,17-,18-,19-,20-,21-,22+,23-/m1/s1

Potential Energy
Epot(MMFF94)=159.134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.536 g/mol
• logS: -3.5058
• SlogP: 3.1076
• Reactive groups: 0

Topological Properties

• Globularity: 0.228224
• Sterimol/B1: 1.969
• Sterimol/B2: 2.51839
• Sterimol/B3: 5.71949
• Sterimol/B4: 10.6597
• Sterimol/L: 13.7853

Surface and Volume Properties

• Accessible surface: 600.511
• Positive charged surface: 414.662
• Negative charged surface: 185.85
• Volume: 383.375
• Hydrophobic surface: 426.8
• Hydrophilic surface: 173.711

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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