PUBCHEM-ZINC01084115

MMsINC code: MMs02766441

• Type: Neutral
• Formula: C₂₁H₃₂O₅
• SMILES: O(C(=O)C)C1C2C(C3C(C1)C(CCC3)(C)C)C(=O)C(O)C(C(C)C)C2=O
• InChI: InChI=1/C21H32O5/c1-10(2)15-18(23)17-14(26-11(3)22)9-13-12(7-6-8-21(13,4)5)16(17)20(25)19(15)24/h10,12-17,19,24H,6-9H2,1-5H3/t12-,13-,14+,15-,16+,17-,19+/m1/s1

Potential Energy
Epot(MMFF94)=198.04 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.482 g/mol
• logS: -4.98559
• SlogP: 2.7816
• Reactive groups: 0

Topological Properties

• Globularity: 0.241109
• Sterimol/B1: 2.56771
• Sterimol/B2: 5.01008
• Sterimol/B3: 6.09658
• Sterimol/B4: 7.25771
• Sterimol/L: 12.6673

Surface and Volume Properties

• Accessible surface: 556.541
• Positive charged surface: 364.883
• Negative charged surface: 191.658
• Volume: 349.25
• Hydrophobic surface: 374.029
• Hydrophilic surface: 182.512

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